Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
AUTOR(ES)
Figueredo, Said F., Ensuncho, Adolfo E., López, Jesús M.
FONTE
Quím. Nova
DATA DE PUBLICAÇÃO
2014
RESUMO
Potential energy surface (PES) of cis-trans and trans-trans formic acid dimers were sampled using a stochastic method, and the geometries, energies, and vibrational frequencies were computed at B3LYP/6-311++G(3df,2p) level of theory. The results show that molar free energy of dimerization deviated up to 108.4% when basis set superposition error (BSSE) and zero-point energy (ZPE) were not considered. For cis-trans dimers, C=O and O - H bond weakened, whereas C - O bonds strengthened due to dimerization. Also, trans-trans FA dimers did not show a trend regarding strengthening or weakening of the C=O, O - H and C - O bonds.
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