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

Authorized Users Only
2016
Authors
Zarić, Milana
Bugarski, Branko
Kijevčanin, Mirjana
Article (Published version)
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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-V C H Verlag Gmbh, Weinheim
Funding / projects:
  • New industrial and environmental application of chemical thermodynamics to the development of the chemical processes with multiphase and multicomponent systems (RS-172063)
  • Novel encapsulation and enzyme technologies for designing of new biocatalysts and biologically active compounds targeting enhancement of food quality, safety and competitiveness (RS-46010)

DOI: 10.1002/cphc.201500592

ISSN: 1439-4235

PubMed: 26541507

WoS: 000369537200015

Scopus: 2-s2.0-85000869900
[ Google Scholar ]
2
2
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1971
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Zarić, Milana
AU  - Bugarski, Branko
AU  - Kijevčanin, Mirjana
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1971
AB  - 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 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.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene
VL  - 17
IS  - 2
SP  - 317
EP  - 324
DO  - 10.1002/cphc.201500592
ER  - 
@article{
author = "Zarić, Milana and Bugarski, Branko and Kijevčanin, Mirjana",
year = "2016",
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 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.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene",
volume = "17",
number = "2",
pages = "317-324",
doi = "10.1002/cphc.201500592"
}
Zarić, M., Bugarski, B.,& Kijevčanin, M.. (2016). Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 17(2), 317-324.
https://doi.org/10.1002/cphc.201500592
Zarić M, Bugarski B, Kijevčanin M. Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene. in Chemphyschem. 2016;17(2):317-324.
doi:10.1002/cphc.201500592 .
Zarić, Milana, Bugarski, Branko, Kijevčanin, Mirjana, "Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene" in Chemphyschem, 17, no. 2 (2016):317-324,
https://doi.org/10.1002/cphc.201500592 . .

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