Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico

S.F. Figueredo, A.E. Ensuncho, J.M. López

Abstract


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
$E(2)_{\textrm{tot}}$ 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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Revista Mexicana de Física

ISSN: 2683-2224 (on line), 0035-001X (print)

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