<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2022000400543</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v66i4.1757</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[DFT Study of the Molecular Structure, Conformational Preference, Spectroscopic and Vibrational Analysis of Cinnamic Acid and Cinnamaldehyde]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Fadl]]></surname>
<given-names><![CDATA[Fatima]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[Sahar]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ishaq]]></surname>
<given-names><![CDATA[Abdurrahman]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Yunusa]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Khartoum Faculty of Science Department of Chemistry]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Sudan</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Prince Mohammad Bin Fahd University Department of Mathematics and Natural Sciences ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Saudi Arabia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Jubail Industrial College Department of Chemical and Process Engineering Technology ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Saudi Arabia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<volume>66</volume>
<numero>4</numero>
<fpage>543</fpage>
<lpage>559</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2022000400543&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2022000400543&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2022000400543&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract B3YLP with the 6-311++G (d, p) basis set was used to investigate the conformational preference, geometrical structure, and spectroscopic properties of the conformational isomers of cinnamic acid and cinnamaldehyde in gas and in solvents. In the gas phase, the s-cis isomer of cinnamic acid was found to be more stable than the s-trans conformer, while for cinnamaldehyde the s-trans conformer was found to be the more stable conformer. The effects of solvents on the conformational preference of these molecules were investigated using the IEF-PCM model. For both cinnamic acid and cinnamaldehyde, the solvent has shown no significant effect on the stability preference. However, the stability of both conformational isomers of cinnamic acid and cinnamaldehyde increases as the dielectric constant of solvent increases, because solvation energies decrease as the dielectric constant of the solvent increases. The 13C and 1H NMR chemical shifts were calculated in DMSO and chloroform. The NBO charges and the UV-visible spectra have been computed in the gas phase, chloroform, methanol, and water.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se utilizó B3YLP con el conjunto de base 6-311++G (d, p) para investigar la preferencia conformacional, la estructura y las propiedades espectroscópicas de los isómeros conformacionales de ácido cinámico y cinamaldehído en fase gas y en solventes. En la fase gaseosa, se encontró que el isómero s-cis del ácido cinámico era más estable que el confórmero s-trans, mientras que para el cinamaldehído se encontró que el confórmero s-trans era el más estable. Los efectos de disolvente sobre la preferencia conformacional de estas moléculas se investigaron utilizando el modelo IEF-PCM. Tanto para el ácido cinámico como para el cinamaldehído, el disolvente no mostró ningún efecto significativo sobre la preferencia de estabilidad. Sin embargo, la estabilidad de ambos isómeros conformacionales de ácido cinámico y cinamaldehído aumenta a medida que aumenta la constante dieléctrica del disolvente, porque las energías de solvatación disminuyen a medida que aumenta la constante dieléctrica del disolvente. Los corrimientos químicos de RMN de 13C y 1H se calcularon en DMSO y cloroformo. Las cargas NBO y los espectros UV-visibles se han calculado en la fase gaseosa, cloroformo, metanol y agua.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Cinnamic acid]]></kwd>
<kwd lng="en"><![CDATA[cinnamaldehyde]]></kwd>
<kwd lng="en"><![CDATA[conformational preference]]></kwd>
<kwd lng="en"><![CDATA[solvent effect]]></kwd>
<kwd lng="en"><![CDATA[vibrational analysis]]></kwd>
<kwd lng="es"><![CDATA[Ácido cinámico]]></kwd>
<kwd lng="es"><![CDATA[cinamaldehído]]></kwd>
<kwd lng="es"><![CDATA[preferencia conformacional]]></kwd>
<kwd lng="es"><![CDATA[efecto del solvente]]></kwd>
<kwd lng="es"><![CDATA[análisis vibracional]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Kong]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Ind. Crop. Prod]]></source>
<year>2013</year>
<volume>41</volume>
<page-range>269-78</page-range></nlm-citation>
</ref>
<ref id="B2">
<label>2.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hoskins]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Appl. Toxicol]]></source>
<year>1984</year>
<volume>4</volume>
<page-range>283-92</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gende]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Floris]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Fritz]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Eguaras]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Bulletin of Insectology]]></source>
<year>2008</year>
<volume>61</volume>
<page-range>1-4</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bickers]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Calow]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Greim]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Hanifin]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Rogers]]></surname>
<given-names><![CDATA[A. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Saurat]]></surname>
<given-names><![CDATA[J. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Sipes]]></surname>
<given-names><![CDATA[I. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Smith]]></surname>
<given-names><![CDATA[R.L.]]></given-names>
</name>
<name>
<surname><![CDATA[Tagami]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Food Chem. Toxicol]]></source>
<year>2005</year>
<volume>43</volume>
<page-range>799-836</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Hudgins]]></surname>
<given-names><![CDATA[W. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Shack]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Yin]]></surname>
<given-names><![CDATA[M. Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Samid]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Cancer]]></source>
<year>1995</year>
<volume>62</volume>
<page-range>345-50</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dhara]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Tripathi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Eur. J. Clin. Microbiol. Infect. Dis]]></source>
<year>2019</year>
</nlm-citation>
</ref>
<ref id="B7">
<label>7.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dhara]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Tripathi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Eur. J. Clin. Microbiol. Infect. Dis]]></source>
<year>2020</year>
<volume>39</volume>
<page-range>65-73</page-range></nlm-citation>
</ref>
<ref id="B8">
<label>8.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tripathy]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[IJPSR]]></source>
<year>2017</year>
<volume>8</volume>
<page-range>2333-40</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hoi]]></surname>
<given-names><![CDATA[J. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lieder]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Pignitter]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hans]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ley]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Lietard]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Hölz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Somoza]]></surname>
<given-names><![CDATA[M. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Somoza]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Agric. Food Chem]]></source>
<year>2019</year>
<volume>67</volume>
<page-range>11638-49</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Joint]]></surname>
<given-names><![CDATA[F. A. O.]]></given-names>
</name>
<name>
<surname><![CDATA[Additives]]></surname>
<given-names><![CDATA[W. H. O. E. C. on F.]]></given-names>
</name>
<name>
<surname><![CDATA[Organization]]></surname>
<given-names><![CDATA[W. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Evaluation of Certain FoodAdditives and Contaminants: Fifty-Fifth Report of the Joint FAO/WHO Expert Committee on FoodAdditives]]></source>
<year>2001</year>
<publisher-name><![CDATA[World Health Organization]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B11">
<label>11.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Burdock]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Fenaroli&#8217;s]]></article-title>
<source><![CDATA[Flavor Ingredients]]></source>
<year>2019</year>
<volume>2</volume>
<publisher-name><![CDATA[CRC press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B12">
<label>12.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lamb]]></surname>
<given-names><![CDATA[C. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Rubery]]></surname>
<given-names><![CDATA[P. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Anal. Biochem]]></source>
<year>1975</year>
<volume>68</volume>
<page-range>554-61</page-range></nlm-citation>
</ref>
<ref id="B13">
<label>13.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hsieh]]></surname>
<given-names><![CDATA[T.-J.]]></given-names>
</name>
<name>
<surname><![CDATA[Su]]></surname>
<given-names><![CDATA[C.-C.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[C.-Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Liou]]></surname>
<given-names><![CDATA[C.-H.]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[L.-H.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mol. Struct]]></source>
<year>2005</year>
<volume>741</volume>
<page-range>193-9</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kalinowska]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[&#346;wis&#322;ocka]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Lewandowski]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mol. Struct]]></source>
<year>2007</year>
<page-range>834-572-580</page-range></nlm-citation>
</ref>
<ref id="B15">
<label>15.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Vinod]]></surname>
<given-names><![CDATA[K. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Periandy]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Govindarajan]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Spectrochim. Acta Part A. Mol. Biomol. Spectrosc]]></source>
<year>2014</year>
</nlm-citation>
</ref>
<ref id="B16">
<label>16.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sirichote]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Hansongnern]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Yaochuang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Jantaraprim]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Sci. Soc. Thailand]]></source>
<year>1996</year>
<page-range>333-42</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Al-bayati]]></surname>
<given-names><![CDATA[F. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mohammed]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Al-bayati]]></surname>
<given-names><![CDATA[F. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mohammed]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Pharm. Biol]]></source>
<year>2009</year>
<page-range>0209</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Al-Bayati]]></surname>
<given-names><![CDATA[F. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mohammed]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Pharm. Biol]]></source>
<year>2009</year>
<volume>47</volume>
<page-range>61-6</page-range></nlm-citation>
</ref>
<ref id="B19">
<label>19.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hoi]]></surname>
<given-names><![CDATA[J. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lieder]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Pignitter]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hans]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ley]]></surname>
<given-names><![CDATA[J. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Lietard]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Hoelz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Somoza]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Somoza]]></surname>
<given-names><![CDATA[V]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Agric. Food Chem]]></source>
<year>2019</year>
<volume>67</volume>
<page-range>11638-49</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Vinod]]></surname>
<given-names><![CDATA[K. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Periandy]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Govindarajan]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Spectrochim. Acta Part A Mol. Biomol. Spectrosc]]></source>
<year>2015</year>
<volume>136</volume>
<page-range>808-17</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liang]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Chai]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Tong]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Ji]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[RSC Adv]]></source>
<year>2017</year>
<volume>7</volume>
<page-range>43502-11</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[Y.-L.]]></given-names>
</name>
<name>
<surname><![CDATA[Liang]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Dai]]></surname>
<given-names><![CDATA[S.-Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Ma]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[W.-G.]]></given-names>
</name>
<name>
<surname><![CDATA[Lai]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[X.-M.]]></given-names>
</name>
</person-group>
<source><![CDATA[RSC Adv]]></source>
<year>2020</year>
<volume>10</volume>
<page-range>19124-33</page-range></nlm-citation>
</ref>
<ref id="B23">
<label>23.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Solution Chem]]></source>
<year>2017</year>
<volume>46</volume>
<page-range>741-58</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Tijani]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Struct. Chem]]></source>
<year>2016</year>
<volume>57</volume>
<page-range>1545-53</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Tijani]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Struct. Chem]]></source>
<year>2015</year>
<volume>56</volume>
<page-range>1305-12</page-range></nlm-citation>
</ref>
<ref id="B26">
<label>26.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gaussian 09]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Trucks]]></surname>
<given-names><![CDATA[G. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Schlegel]]></surname>
<given-names><![CDATA[H. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Scuseria]]></surname>
<given-names><![CDATA[G. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Robb]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheeseman]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Scalmani]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Barone]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Gaussian]]></source>
<year>2009</year>
<publisher-name><![CDATA[Inc.,Wallingford CT]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B27">
<label>27.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Becke]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys]]></source>
<year>1993</year>
<volume>98</volume>
<page-range>5648-52</page-range></nlm-citation>
</ref>
<ref id="B28">
<label>28.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Parr]]></surname>
<given-names><![CDATA[R. G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Rev. B.]]></source>
<year>1988</year>
<volume>37</volume>
<page-range>785</page-range></nlm-citation>
</ref>
<ref id="B29">
<label>29.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sousa]]></surname>
<given-names><![CDATA[S. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Fernandes]]></surname>
<given-names><![CDATA[P. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramos]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. A.]]></source>
<year>2007</year>
<volume>111</volume>
<page-range>10439-52</page-range></nlm-citation>
</ref>
<ref id="B30">
<label>30.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dennington]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Keith]]></surname>
<given-names><![CDATA[T. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Millam]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[GaussView]]></source>
<year>2016</year>
<publisher-name><![CDATA[Semichem Inc Shawnee Mission KS]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B31">
<label>31.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mol. Struct]]></source>
<year>2022</year>
<volume>1264</volume>
<page-range>133230</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Persico]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Rev]]></source>
<year>1994</year>
<volume>94</volume>
<page-range>2027-94</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Cammi]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Rev]]></source>
<year>2005</year>
<volume>105</volume>
<page-range>2999-3094</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cances]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys]]></source>
<year>1997</year>
<volume>107</volume>
<page-range>3032-41</page-range></nlm-citation>
</ref>
<ref id="B35">
<label>35.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Cances]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. B]]></source>
<year>1997</year>
<volume>101</volume>
<page-range>10506-17</page-range></nlm-citation>
</ref>
<ref id="B36">
<label>36.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Miertu&#353;]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Scrocco]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys]]></source>
<year>1981</year>
<volume>55</volume>
<page-range>117-29</page-range></nlm-citation>
</ref>
<ref id="B37">
<label>37.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cammi]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Comput. Chem]]></source>
<year>1995</year>
<volume>16</volume>
<page-range>1449-58</page-range></nlm-citation>
</ref>
<ref id="B38">
<label>38.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cancès]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Math. Chem]]></source>
<year>1998</year>
<volume>23</volume>
<page-range>309-26</page-range></nlm-citation>
</ref>
<ref id="B39">
<label>39.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jamroz]]></surname>
<given-names><![CDATA[M. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Vibrational Energy Distribution Analysis VEDA 4]]></source>
<year>2004</year>
<publisher-name><![CDATA[Warsaw Poland]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B40">
<label>40.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jamróz]]></surname>
<given-names><![CDATA[M. H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Spectrochim. Acta Part A Mol. Biomol. Spectrosc]]></source>
<year>2013</year>
<volume>114</volume>
<page-range>220-30</page-range></nlm-citation>
</ref>
<ref id="B41">
<label>41.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Alagona]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Ghio]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Nagy]]></surname>
<given-names><![CDATA[P. I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int. J. Quantum Chem]]></source>
<year>2004</year>
<volume>99</volume>
<page-range>161-78</page-range></nlm-citation>
</ref>
<ref id="B42">
<label>42.</label><nlm-citation citation-type="">
<collab>National Institute of Advanced Industrial Science and Technology</collab>
<source><![CDATA[]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B43">
<label>43.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Socrates]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Infrared and Raman Characteristic Group Frequencies]]></source>
<year>2001</year>
<publisher-name><![CDATA[Engl. John Wiley &amp; Sons Ltd]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B44">
<label>44.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Booth]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Silverstein]]></surname>
<given-names><![CDATA[R.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bassler]]></surname>
<given-names><![CDATA[G. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Morrill]]></surname>
<given-names><![CDATA[T. C.]]></given-names>
</name>
</person-group>
<source><![CDATA[Magn. Reson. Chem]]></source>
<year>1992</year>
<volume>30</volume>
<page-range>364</page-range><publisher-loc><![CDATA[10.1002/mrc.1260300417 ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B45">
<label>45.</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kalsi]]></surname>
<given-names><![CDATA[P. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Spectroscopy of Organic Compounds]]></source>
<year>2004</year>
<edition>6th</edition>
<publisher-loc><![CDATA[New Dalhi, India ]]></publisher-loc>
<publisher-name><![CDATA[New age Int. Publ]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B46">
<label>46.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Haque]]></surname>
<given-names><![CDATA[S. K. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Moran]]></surname>
<given-names><![CDATA[G. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ishaq]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Villada]]></surname>
<given-names><![CDATA[W. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Leone]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Bunster]]></surname>
<given-names><![CDATA[M.J]]></given-names>
</name>
</person-group>
<source><![CDATA[Chin. Chem. Soc]]></source>
<year>2020</year>
<volume>67</volume>
<page-range>62-71</page-range></nlm-citation>
</ref>
<ref id="B47">
<label>47.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Arab. J. Sci. Eng]]></source>
<year>2021</year>
<page-range>1-12</page-range></nlm-citation>
</ref>
<ref id="B48">
<label>48.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Springborg]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Comput. Theor. Chem]]></source>
<year>2011</year>
<volume>978</volume>
<page-range>143-51</page-range></nlm-citation>
</ref>
<ref id="B49">
<label>49.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Parlak]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Haque]]></surname>
<given-names><![CDATA[S. K. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Appu]]></surname>
<given-names><![CDATA[S. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Ashwaq]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramasami]]></surname>
<given-names><![CDATA[P. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Indian Chem. Soc]]></source>
<year>2021</year>
<volume>98</volume>
</nlm-citation>
</ref>
<ref id="B50">
<label>50.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Mokhtar]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Z. Phys. Chem]]></source>
<year>2016</year>
<page-range>230</page-range></nlm-citation>
</ref>
<ref id="B51">
<label>51.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abdalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Springborg]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. A.]]></source>
<year>2010</year>
<volume>114</volume>
<page-range>5823-9</page-range></nlm-citation>
</ref>
<ref id="B52">
<label>52.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Umar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[IOSR J. Appl. Chem]]></source>
<year>2015</year>
<volume>8</volume>
<page-range>44-55</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
