Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
Authors
Ninković, DraganVojislavljević-Vasilev, Dubravka
Medaković, Vesna
Hall, Michael B.
Brothers, E. N.
Zarić, Snežana D.
Article (Accepted Version)
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Show full item recordAbstract
Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.
Source:
Physical Chemistry Chemical Physics, 2016, 18, 37, 25791-25795Publisher:
- Royal Soc Chemistry, Cambridge
Funding / projects:
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-MESTD-Basic Research (BR or ON)-172065)
- NPRP grant from the Qatar National Research Fund (Qatar Foundation) [NPRP8-425-1-087]
Note:
- This is peer-reviewed version of the following article: Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, E. N.; Zarić, S. D. Aliphatic-Aromatic Stacking Interactions in Cyclohexane-Benzene Are Stronger than Aromatic-Aromatic Interaction in the Benzene Dimer. Physical Chemistry Chemical Physics 2016, 18 (37), 25791–25795. https://doi.org/10.1039/c6cp03734h
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3326
DOI: 10.1039/c6cp03734h
ISSN: 1463-9076
PubMed: 27711596
WoS: 000385172600002
Scopus: 2-s2.0-84988568881
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Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Ninković, Dragan AU - Vojislavljević-Vasilev, Dubravka AU - Medaković, Vesna AU - Hall, Michael B. AU - Brothers, E. N. AU - Zarić, Snežana D. PY - 2016 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3324 AB - Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions. PB - Royal Soc Chemistry, Cambridge T2 - Physical Chemistry Chemical Physics T1 - Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer VL - 18 IS - 37 SP - 25791 EP - 25795 DO - 10.1039/c6cp03734h ER -
@article{ author = "Ninković, Dragan and Vojislavljević-Vasilev, Dubravka and Medaković, Vesna and Hall, Michael B. and Brothers, E. N. and Zarić, Snežana D.", year = "2016", abstract = "Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol(-1), which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol(-1)) indicating the importance of aliphatic-aromatic interactions.", publisher = "Royal Soc Chemistry, Cambridge", journal = "Physical Chemistry Chemical Physics", title = "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer", volume = "18", number = "37", pages = "25791-25795", doi = "10.1039/c6cp03734h" }
Ninković, D., Vojislavljević-Vasilev, D., Medaković, V., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2016). Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics Royal Soc Chemistry, Cambridge., 18(37), 25791-25795. https://doi.org/10.1039/c6cp03734h
Ninković D, Vojislavljević-Vasilev D, Medaković V, Hall MB, Brothers EN, Zarić SD. Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. in Physical Chemistry Chemical Physics. 2016;18(37):25791-25795. doi:10.1039/c6cp03734h .
Ninković, Dragan, Vojislavljević-Vasilev, Dubravka, Medaković, Vesna, Hall, Michael B., Brothers, E. N., Zarić, Snežana D., "Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer" in Physical Chemistry Chemical Physics, 18, no. 37 (2016):25791-25795, https://doi.org/10.1039/c6cp03734h . .