Abstract

FIGUEREDO, S.F.; ENSUNCHO, A.E.  and  LOPEZ, J.M.. Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico. Rev. mex. fis. [online]. 2015, vol.61, n.2, pp.96-104. ISSN 0035-001X.

In this work, potential energy surface (PES) of cis-trans and trans-trans formic acid dimers has been sampled using a modified version of annealing simulated method, and the geometries, interaction energies and delocalization energies were calculated at MP2/6-311++G(3df,2p) level of theory. In our findings, the interaction energy had deviations of up to 38.0% if basis set superposition error (BSSE) and zero-point energy (ZPE) are not taken in account. Also, for the hydrogen bond formation, we calculated delocalization energy of proton donor - proton acceptor interaction, being -64.4 kcal mol^-1 the minimum value for delocalization energy of the most stable dimer. Generally, delocalization energies diminished with increasing of hydrogen bond length, and particularly, a reasonable correlation coefficient was found for ln[E(2)] as a exponential function of the hydrogen bond length. In addition, we have found a good correlation between interaction energies and delocalization energies: high values of E(2)_tot correspond to the most exergonic interaction energies. This finding allowed approximate the interaction energy as function of total delocalization energy of hydrogen bonds in formic acid dimers.

Keywords : Delocalization energy; hydrogen bond; interaction energy; simulated annealing.

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