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Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene

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2016
Authors
Zarić, Milana
Bugarski, Branko
Kijevčanin, Mirjana
article (publishedVersion)
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Abstract
Noncovalent 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 o...f 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.

Keywords:
alkenes / density functional calculations / double bonds / pi interactions / quantum chemistry
Source:
Chemphyschem, 2016, 17, 2, 317-324
Publisher:
  • Wiley-VCH Verlag Gmbh, Weinheim
Funding / projects:
  • info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172063/RS// (RS-172063)
  • info:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/46010/RS// (RS-46010)

DOI: 10.1002/cphc.201500592

ISSN: 1439-4235

PubMed: 26541507

WoS: 000369537200015

Scopus: 2-s2.0-85000869900
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URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3387
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  • Radovi istraživača / Researchers’ publications (TMF)
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Tehnološko-metalurški fakultet

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