Semiempirical Indo/s Study On The Absorption Spectrum Of Violacein

dc.creatorDias Jr L.C.
dc.creatorDa Motta Neto J.D.
dc.creatorRettori D.
dc.creatorDuran N.
dc.date2002
dc.date2015-06-30T16:40:39Z
dc.date2015-11-26T15:31:20Z
dc.date2015-06-30T16:40:39Z
dc.date2015-11-26T15:31:20Z
dc.date.accessioned2018-03-28T22:39:47Z
dc.date.available2018-03-28T22:39:47Z
dc.identifier
dc.identifierJournal Of Molecular Structure: Theochem. , v. 580, n. , p. 85 - 90, 2002.
dc.identifier1661280
dc.identifier10.1016/S0166-1280(01)00598-X
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0037192645&partnerID=40&md5=f2b6328ebe866d836f77168cf1d5ca54
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/101500
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/101500
dc.identifier2-s2.0-0037192645
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1262201
dc.descriptionViolacein is the major pigment produced by Chromobacterium violaceum. We now report the results of semiempirical calculations on the electronic spectrum of violacein. We have used the AM1 and Intermediate Neglect of Differential Overlap (INDO) model Hamiltonians. Solvent effects have been included with the SCRF model for spectroscopy as proposed by Zerner and Karelson. Our results suggest that in the gas phase violacein is almost planar while in ethanolic solution the H-bond interactions force an internal rotation due to sterical factors. The calculated UV-visible spectrum with the inclusion of specific solvent interactions in the Hamiltonian is on good agreement with the experimental spectrum. © 2002 Elsevier Science B.V. All rights reserved.
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dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure: THEOCHEM
dc.rightsfechado
dc.sourceScopus
dc.titleSemiempirical Indo/s Study On The Absorption Spectrum Of Violacein
dc.typeActas de congresos


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