SciELO - Scientific Electronic Library Online

vol.49 número4Electromicrogravimmetric Study of the Effect of Cl- Anions on Thallium Underpotential Deposition Onto GoldStudies on the Selective S-oxidation of Albendazole, Fenbendazole, Triclabendazole, and Other Benzimidazole Sulfides índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados




Links relacionados

  • No hay artículos similaresSimilares en SciELO


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X


MONAJJEMI, Majid; MOLLAAMIN, Fatemeh  y  KARIMKESHTEH, Tahereh. Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes. J. Mex. Chem. Soc [online]. 2005, vol.49, n.4, pp.344-352. ISSN 1870-249X.

The hydrogen bonding (HB) effects on the NMR shielding of selected atoms in a few Ser-nH2O complexes have been investigated with quantum mechanical calculations of the 15N and 13C tensors. Interaction with water molecules causes important changes in geometry and electronic structure of serine. Chemical shift calculations, geometry optimization and energies have been performed with ab ini-tio method at HF/6-31G* and HF/6-31G** levels with magnetic properties of the gauge-including atomic orbital method. There is evidence that intermolecular effects are important in determining the 15N chemical shifts of free amino acid residue, to assign principal axes of the tensors, and some systematic trends appear from the analysis of the calculated values. Formation of each interaction (in ten orientations) results in a change of the bridging hydrogen's chemical shifts of N...H bond that indicate the most stabilized compound. The C"H...O bond plays an important role in the interactions of amino acids residue upon the structure and function of a protein. This paper represents comparison between theoretical and experimental values of NMR resonances. Calculations at HF/6-31G** level produce results in better agreement with the experimental data.

Palabras llave : Isotropy and Anisotropy; chemical shift; ab initio serine; CaH...O; hydrogen bonding.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )


Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons