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dc.creatorStojanović, Milovan
dc.creatorAleksić, Jovana
dc.creatorBaranac-Stojanović, Marija
dc.date.accessioned2018-11-22T00:31:52Z
dc.date.available2018-11-22T00:31:52Z
dc.date.issued2015
dc.identifier.issn0040-4020
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1734
dc.description.abstractThe origin of the rotational barriers in n-butane and gauche conformational energy, the prototypes of steric repulsion, has been re-examined by using energy decomposition analysis. The Pauli repulsion was found to be an important factor, but not the source of the barriers and gauche/anti energy difference. Rather, it should be considered as a driving force for structural changes accompanying the rotation. The repulsion (steric) energy partly transfers into the deformation energy of ethyl fragments and also affects a decrease in electrostatic, orbital and dispersion interactions by inducing the structural changes, particularly the central CC bond lengthening, while it becomes less destabilizing during the anti-butane rotation.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS//
dc.rightsrestrictedAccess
dc.sourceTetrahedron
dc.subjectButaneen
dc.subjectTorsional potentialen
dc.subjectConformational analysisen
dc.subjectSteric repulsionen
dc.subjectOrbital interactionen
dc.subjectEnergy decomposition analysisen
dc.titleThe effect of steric repulsion on the torsional potential of n-butane: a theoretical studyen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСтојановиц, Милован; Баранац-Стојановић, Марија; Aлексиц, Јована;
dc.citation.volume71
dc.citation.issue32
dc.citation.spage5119
dc.citation.epage5123
dc.identifier.wos000357753200003
dc.identifier.doi10.1016/j.tet.2015.06.002
dc.citation.other71(32): 5119-5123
dc.citation.rankM22
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3452]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84931563450
dc.identifier.rcubKon_2880


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