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The effect of steric repulsion on the torsional potential of n-butane: a theoretical study
dc.creator | Stojanović, Milovan | |
dc.creator | Aleksić, Jovana | |
dc.creator | Baranac-Stojanović, Marija | |
dc.date.accessioned | 2019-01-30T17:43:39Z | |
dc.date.available | 2019-01-30T17:43:39Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 0040-4020 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1628 | |
dc.description.abstract | The 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.publisher | Oxford : Pergamon-Elsevier Science Ltd | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS// | |
dc.rights | restrictedAccess | |
dc.source | Tetrahedron | |
dc.subject | Butane | en |
dc.subject | Torsional potential | en |
dc.subject | Conformational analysis | en |
dc.subject | Steric repulsion | en |
dc.subject | Orbital interaction | en |
dc.subject | Energy decomposition analysis | en |
dc.title | The effect of steric repulsion on the torsional potential of n-butane: a theoretical study | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Aлексић, Јована; Стојановић, Милован; Баранац-Стојановиц, Марија; | |
dc.citation.volume | 71 | |
dc.citation.issue | 32 | |
dc.citation.spage | 5119 | |
dc.citation.epage | 5123 | |
dc.citation.other | 71(32): 5119-5123 | |
dc.citation.rank | M22 | |
dc.identifier.doi | 10.1016/j.tet.2015.06.002 | |
dc.identifier.scopus | 2-s2.0-84931563450 | |
dc.identifier.wos | 000357753200003 | |
dc.type.version | publishedVersion |