Heteropentámeros (etanol)4-agua: estudio estructural y termodinámico

Química Nova

Sol M. Mejía¹  Juan F. Orrego¹  Juan F. Espinal¹  Fanor Mondragón¹ 

[1] ,Universidad de Antioquia Instituto de Química Medellín,Colombia

关键词: ethanol-water azeotrope;    hydrogen bonds;    simulated annealing;   

DOI  :  10.1590/S0100-40422010000400018

来源: SciELO

【 摘 要 】

Stochastic exploration of the potential energy surface of (ethanol)4-water heteropentamers through simulated annealing calculations was used to find probable structures of these clusters. Subsequent geometry optimization with the B3LYP/6-31+G(d) approach of these initial structures led to 13 stable heteropentamers. The strength of the hydrogen bonds of the type O"H-O (primary) and their spatial arrangements seem to be responsible for the geometric preferences and the high stability of these heteropentamers. This result is a consequence of the presence of the cooperative effects among such interactions. There is no significant influence of the secondary hydrogen bonds (C"H-O) on the stability of the heteropentamers.

【 授权许可】

CC BY-NC   
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