Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/56134
Type: Artigo de periódico
Title: Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
Author: Camilo, A
dos Santos, RPB
Coluci, VR
Galvao, DS
Abstract: In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis-trans isomerisation energy as well as the ionisation potential of both cis-and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.
Subject: trans-stilbene
PM6
RM1
semi-empirical methods
Country: Inglaterra
Editor: Taylor & Francis Ltd
Rights: fechado
Identifier DOI: 10.1080/08927022.2011.597392
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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