Substituent interactions in trans-2-substituted methoxycyclohexanes: an explanation to the conformational behaviour in a chemometric and theoretical view

dc.creatorFreitas, MP
dc.creatorTormena, CF
dc.creatorLuizar, C
dc.creatorFerreira, MMC
dc.creatorRittner, R
dc.date2002
dc.date47423
dc.date2014-11-14T09:58:10Z
dc.date2015-11-26T16:05:52Z
dc.date2014-11-14T09:58:10Z
dc.date2015-11-26T16:05:52Z
dc.date.accessioned2018-03-28T22:54:51Z
dc.date.available2018-03-28T22:54:51Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 618, n. 3, n. 219, n. 224, 2002.
dc.identifier0166-1280
dc.identifierWOS:000179781500006
dc.identifier10.1016/S0166-1280(02)00414-1
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/74681
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/74681
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/74681
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1265813
dc.descriptionPrincipal component analysis of theoretical data [B3LYP/6-311 + g(d,p)] may predict the main interactions governing the conformational equilibrium of a series of trans-2-substituted methoxycyclohexanes. The classical syn-1,3-diaxial repulsion, as well as the 'gauche effect' for some substituents, explain the preference towards the eq-eq conformation, although dipolar and steric repulsions between the eq-eq substituents is also an important intramolecular interaction present in these systems favouring the ax-ax form. The intramolecular interactions were supported by theoretical variables, such as nuclear repulsion energy, hardness, charges and bond order (obtained from the density matrix of the theoretical calculations), which led to the conformers separation into ax-ax and eq-eq classes. (C) 2002 Elsevier Science B.V. All rights reserved.
dc.description618
dc.description3
dc.description219
dc.description224
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.subjectconformational analysis
dc.subjectprincipal component analysis
dc.subjectsubstituent interactions
dc.subjecttheoretical calculations
dc.subjecttrans-2-substituted methoxycyclohexanes
dc.subjectPrincipal-component Analysis
dc.subjectAb-initio
dc.subjectCyclohexanes
dc.subjectOh
dc.titleSubstituent interactions in trans-2-substituted methoxycyclohexanes: an explanation to the conformational behaviour in a chemometric and theoretical view
dc.typeArtículos de revistas


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