Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2699
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dc.contributor.authorCLAES, Luc-
dc.contributor.authorKWASNIEWSKI, Sergiusz-
dc.contributor.authorDELEUZE, Michael-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-11-15T20:40:27Z-
dc.date.available2007-11-15T20:40:27Z-
dc.date.issued2001-
dc.identifier.citationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549. p. 63-67-
dc.identifier.issn0166-1280-
dc.identifier.urihttp://hdl.handle.net/1942/2699-
dc.description.abstractThe ground state geometry of trans-stilbene has been investigated using molecular mechanics, Hartree-Fock and density functional theories. The main goal of the present study is to evaluate the accuracy of the MM3 potential energy surfaces for this system. Overall, the MM3 force field provides geometries in reasonable agreement with those obtained at the B3LYP/6-31G** level, and describes reliably the cis-trans isomerization energy. (C) 2001 Elsevier Science BN. All rights reserved.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.subject.otherstilbene; molecular structure; isomerization energy; MM3; B3LYP-
dc.titleComparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories-
dc.typeJournal Contribution-
dc.identifier.epage67-
dc.identifier.spage63-
dc.identifier.volume549-
local.format.pages5-
local.bibliographicCitation.jcatA1-
dc.description.notesLimburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/S0166-1280(01)00496-1-
dc.identifier.isi000170684100009-
item.validationecoom 2002-
item.accessRightsClosed Access-
item.fullcitationCLAES, Luc; KWASNIEWSKI, Sergiusz; DELEUZE, Michael & FRANCOIS, Jean-Pierre (2001) Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories. In: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549. p. 63-67.-
item.fulltextNo Fulltext-
item.contributorCLAES, Luc-
item.contributorKWASNIEWSKI, Sergiusz-
item.contributorDELEUZE, Michael-
item.contributorFRANCOIS, Jean-Pierre-
crisitem.journal.issn0166-1280-
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