Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
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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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | Spanish / Castilian |
| Published: |
Sociedade Brasileira de Química
2014
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000800017 |
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