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, 25791-25795
TY - 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/123456789/2328
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 . .
