An investigation of the electronic structure of some 3-monosubstituted-2-methylpropenes through computational chemistry and photoelectron spectroscopy

dc.creatorSchuquel, ITA
dc.creatorDucati, LC
dc.creatorCustodio, R
dc.creatorRittner, R
dc.creatorKlapstein, D
dc.date2008
dc.date42522
dc.date2014-07-30T13:48:45Z
dc.date2015-11-26T18:06:34Z
dc.date2014-07-30T13:48:45Z
dc.date2015-11-26T18:06:34Z
dc.date.accessioned2018-03-29T00:48:47Z
dc.date.available2018-03-29T00:48:47Z
dc.identifierChemical Physics. Elsevier Science Bv, v. 349, n. 41699, n. 263, n. 268, 2008.
dc.identifier0301-0104
dc.identifierWOS:000257538300031
dc.identifier10.1016/j.chemphys.2008.02.052
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/54458
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/54458
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1293395
dc.descriptionThe photoelectron (PE) spectra of some 3-monosubstituted 2-methylpropenes H2C=C(CH3)CH2X IX = Cl, Br, I, OH, OMe, OEt, SH, SMe, SEt, N(Me)2 and N(Et)21 have been recorded. A preliminary analysis is presented indicating some trends in the ionization potentials associated with application of OVGF method and NBO analysis from MP2/6-31G(d,p) and cc-pVDZ level of theory indicating that the more effective hyperconjugation effect leads to the most stable conformers. The sensitivity of the outermost ionization energies of selected molecules with respect to the level of theory was analyzed. Application of the CASPT2 method with ANO basis set and geometries from MP2 calculations provided results in excellent agreement with the experimental data. (c) 2008 Elsevier B.V. All rights reserved.
dc.description349
dc.description41699
dc.description263
dc.description268
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationChemical Physics
dc.relationChem. Phys.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectmethallyl derivatives
dc.subjectphotoelectron spectroscopy
dc.subjectab initio calculations
dc.subjectBasis-sets
dc.subjectAtoms
dc.subject2-methylpropenes
dc.subjectTransmission
dc.subjectAcetones
dc.subjectSpectra
dc.titleAn investigation of the electronic structure of some 3-monosubstituted-2-methylpropenes through computational chemistry and photoelectron spectroscopy
dc.typeArtículos de revistas


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