Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
Аутори
Ninković, DraganVojislavljević-Vasilev, Dubravka
Medaković, Vesna
Hall, Michael B.
Brothers, E. N.
Zarić, Snežana D.
Чланак у часопису (Рецензирана верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Извор:
Physical Chemistry Chemical Physics, 2016, 18, 37, 25791-25795Издавач:
- Royal Soc Chemistry, Cambridge
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-172065)
- NPRP grant from the Qatar National Research Fund (Qatar Foundation) [NPRP8-425-1-087]
Напомена:
- 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
Колекције
Институција/група
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 . .