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dc.creatorBaranac-Stojanović, Marija
dc.date.accessioned2018-11-22T00:31:56Z
dc.date.available2018-11-22T00:31:56Z
dc.date.issued2015
dc.identifier.issn1040-0400
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/1738
dc.description.abstractOn the basis of energy decomposition analysis, the rotational energy profile of ethane is explained by using two models: rigid rotation with instantaneous geometry relaxations of the eclipsed and staggered conformations and relaxed rotation with continuous geometry relaxations. Both models can be applied to the real system. A distinction between the cause of an initial energy rise and energetic consequences of structural changes accompanying the rotation is made. It is concluded that the increased Pauli repulsion is the main cause for the initial energy rise and geometry changes. However, after the structural changes take place, the Pauli repulsion is not responsible for the higher energy of the eclipsed state. It then originates from energetic consequences of geometry changes, which include decrease in electrostatic and orbital stabilization energies, mainly due to the C-C bond lengthening, and an energy rise due tomethyl groups bending.en
dc.publisherSpringer/Plenum Publishers, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS//
dc.rightsrestrictedAccess
dc.sourceStructural Chemistry
dc.subjectEthaneen
dc.subjectRotational barrieren
dc.subjectEnergy decomposition analysisen
dc.subjectPauli repulsionen
dc.subjectOrbital interactionsen
dc.subjectElectrostatic interactionsen
dc.titleTheoretical analysis of the rotational barrier in ethane: cause and consequencesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractБаранац-Стојановић, Марија;
dc.citation.volume26
dc.citation.issue4
dc.citation.spage989
dc.citation.epage996
dc.identifier.wos000358063000009
dc.identifier.doi10.1007/s11224-014-0557-5
dc.citation.other26(4): 989-996
dc.citation.rankM22
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3453]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84937930998
dc.identifier.rcubKon_2884


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