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dc.creatorZarić, Milana
dc.creatorBugarski, Branko
dc.creatorKijevčanin, Mirjana
dc.date.accessioned2019-01-30T17:50:44Z
dc.date.available2019-01-30T17:50:44Z
dc.date.issued2016
dc.identifier.issn1439-4235
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1971
dc.description.abstractNoncovalent interactions of cis- and trans-2-butene, as the smallest model systems of molecules with cis and trans double bonds, were studied to find potential differences in interactions of these molecules. The study was performed using quantum chemical methods including very accurate CCSD(T)/CBS method. We studied parallel and displaced parallel interactions in 2-butene dimers, in butane dimers, and between 2-butene and saturated butane. The results show the trend that interactions of 2-butene with butane are the strongest, followed by interactions in butane dimers, whereas the interaction in 2-butene dimers are the weakest. The strongest calculated interaction energy is between trans-2-butene and butane, with a CCSD(T)/CBS energy of -2.80kcalmol(-1). Interactions in cis-2-butene dimers are stronger than interactions in trans-2-butene dimers. Interestingly, some of the interactions involving 2-butene are as strong as interactions in a benzene dimer. These insights into interactions of cis- and trans-2-butene can improve understanding of the properties and processes that involve molecules with cis and trans double bonds, such as fatty acids and polymers.en
dc.publisherWiley-V C H Verlag Gmbh, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172063/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/46010/RS//
dc.rightsrestrictedAccess
dc.sourceChemphyschem
dc.subjectalkenesen
dc.subjectdensity functional calculationsen
dc.subjectdouble bondsen
dc.subjectpi interactionsen
dc.subjectquantum chemistryen
dc.titleInteractions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Buteneen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractКијевцанин, Мирјана Љ; Бугарски, Бранко; Зарић, Милана;
dc.citation.volume17
dc.citation.issue2
dc.citation.spage317
dc.citation.epage324
dc.citation.other17(2): 317-324
dc.citation.rankM21
dc.identifier.pmid26541507
dc.identifier.doi10.1002/cphc.201500592
dc.identifier.scopus2-s2.0-85000869900
dc.identifier.wos000369537200015
dc.type.versionpublishedVersion


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Приказ основних података о документу