Comparative Parametric Method 6 (pm6) And Recife Model 1 (rm1) Study Of Trans -stilbene

dc.creatorCamilo A.
dc.creatorDos Santos R.P.B.
dc.creatorColuci V.R.
dc.creatorGalvao D.S.
dc.date2012
dc.date2015-06-26T20:30:03Z
dc.date2015-11-26T14:27:02Z
dc.date2015-06-26T20:30:03Z
dc.date2015-11-26T14:27:02Z
dc.date.accessioned2018-03-28T21:30:06Z
dc.date.available2018-03-28T21:30:06Z
dc.identifier
dc.identifierMolecular Simulation. , v. 38, n. 1, p. 1 - 7, 2012.
dc.identifier8927022
dc.identifier10.1080/08927022.2011.597392
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84857208715&partnerID=40&md5=f3ea570eccdfe24dfade91e3b5c5e8a3
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/97214
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/97214
dc.identifier2-s2.0-84857208715
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1246226
dc.descriptionIn 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. © 2012 Taylor & Francis.
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dc.languageen
dc.publisher
dc.relationMolecular Simulation
dc.rightsfechado
dc.sourceScopus
dc.titleComparative Parametric Method 6 (pm6) And Recife Model 1 (rm1) Study Of Trans -stilbene
dc.typeArtículos de revistas


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