Theoretical investigation of the conformational behaviour of 3-monosubstituted 2-methylpropenes

dc.creatorSchuquel, ITA
dc.creatorCustodio, R
dc.creatorOliveira, PR
dc.creatorRittner, R
dc.date2003
dc.dateOCT 3
dc.date2014-11-17T06:40:46Z
dc.date2015-11-26T16:40:04Z
dc.date2014-11-17T06:40:46Z
dc.date2015-11-26T16:40:04Z
dc.date.accessioned2018-03-28T23:23:51Z
dc.date.available2018-03-28T23:23:51Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 637, n. 43, n. 54, 2003.
dc.identifier0166-1280
dc.identifierWOS:000185860300005
dc.identifier10.1016/S0166-1280(03)00328-2
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/57894
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/57894
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/57894
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1272650
dc.descriptionThe conformational behaviour of the some methallyl compounds (H2C=C(CH3)CH2X; X=F, Cl, Br, I, OH, OMe, OEt, SH, SMe, SEt, NMe2 and NEt2) has been investigated through MP2 and B3LYP levels of theory using the 6-31G(d,p) and/or 6-311 + G(d,p) basis sets. For certain set of compounds the 3-21G and CEP-31G basis set were used. The calculations indicate the existence of s-cis and gauche conformers, considering the C=C-C-X dihedral angle, and the skew and trans forms with respect to the C-C-X-R dihedral angle. Good agreement is obtained among the relative energies calculated at different levels of theory, except for the oxygen derivatives, and with respect to experimental data from the literature for some compounds. Similar conformational behavior is observed among the analogous methallyl, allyl and propanones derivatives. (C) 2003 Elsevier B.V. All rights reserved.
dc.description637
dc.description43
dc.description54
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subject3-monosubstituted 2-methylpropenes
dc.subjectmethallyl derivatives
dc.subjectconformational analysis
dc.subjecttheoretical calculations
dc.subjectAb-initio Calculations
dc.subjectFt-ir Spectra
dc.subjectRare-gas Solutions
dc.subjectMolecular Mechanics Calculations
dc.subjectTorsional Force-constants
dc.subjectMicrowave-spectrum
dc.subjectInternal-rotation
dc.subjectVibrational Assignment
dc.subject2-methylallyl Alcohol
dc.subjectRaman-spectra
dc.titleTheoretical investigation of the conformational behaviour of 3-monosubstituted 2-methylpropenes
dc.typeArtículos de revistas


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