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

Content Provider	Scilit
Author	Mejía, Sol M. Orrego, Juan F. Espinal, Juan F. Mondragón, Fanor
Copyright Year	2010
Description	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
Related Links	http://www.scielo.br/pdf/qn/v33n4/18.pdf http://www.scielo.br/scielo.php?script=sci_pdf&pid=S0100-40422010000400018&lng=es&nrm=iso&tlng=es
Ending Page	866
Page Count	7
Starting Page	860
ISSN	01004042
e-ISSN	01004042
DOI	10.1590/s0100-40422010000400018
Journal	Química Nova
Issue Number	4
Volume Number	33
Language	English
Publisher	FapUNIFESP (SciELO)
Publisher Date	2010-01-01
Access Restriction	Open
Subject Keyword	Química Nova Estudio Estructural Y Termodinmico
Content Type	Text
Resource Type	Article
Subject	Chemistry