HETEROPENTAMEROS (ETANOL),-AGUA: ESTUDIO ESTRUCTURAL Y TERMODINAMICO

摘要

Stochastic exploration of the potential energy surface of (ethanol) 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.