Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3937
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dc.contributor.authorMARTIN, Jan-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.contributor.authorGIJBELS, R-
dc.contributor.authorAlmlof, J.-
dc.date.accessioned2007-11-30T07:59:59Z-
dc.date.available2007-11-30T07:59:59Z-
dc.date.issued1991-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 187(4). p. 367-374-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/3937-
dc.description.abstractLinear, cyclic and three-dimensional structures of C-11 have been studied with ab initio methods. At the MP2/6-31G(d) level, a cyclic structure is clearly the ground state, about 5 kcal/mol below the lowest linear structure. The three-dimensional structure proposed by van Vechten and Keszler is less stable by at least 200 kcal/mol. Arguments are presented in favor of assignment of the 1804 and 1844 cm-1 matrix IR bands to cyclic C-11, and of the 1818 cm-1 band to cyclic C-10.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.rights1991 Published by Elsevier B.V.-
dc.titleStructure and infrared-spectroscopy of the C-11 molecule-
dc.typeJournal Contribution-
dc.identifier.epage374-
dc.identifier.issue4-
dc.identifier.spage367-
dc.identifier.volume187-
local.format.pages8-
local.bibliographicCitation.jcatA1-
dc.description.notesMINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55415. UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURG STATE UNIV CTR,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/0009-2614(91)80267-2-
dc.identifier.isiA1991GX46000005-
local.uhasselt.uhpubyes-
item.fulltextNo Fulltext-
item.contributorMARTIN, Jan-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorGIJBELS, R-
item.contributorAlmlof, J.-
item.fullcitationMARTIN, Jan; FRANCOIS, Jean-Pierre; GIJBELS, R & Almlof, J. (1991) Structure and infrared-spectroscopy of the C-11 molecule. In: CHEMICAL PHYSICS LETTERS, 187(4). p. 367-374.-
item.accessRightsClosed Access-
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