NDLI: Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer.

Content Provider	Semantic Scholar
Author	Ninković, Dragan B. Vojislavljević-Vasilev, Dubravka Z. Medakovic, Vesna B. Hall, Michael B. Zaric, Snezana D.
Copyright 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.
Starting Page	25791
Ending Page	25795
Page Count	5
File Format	PDF HTM / HTML
DOI	10.1039/C6CP03734H
PubMed reference number	27711596
Journal	Medline
Volume Number	18
Issue Number	37
Alternate Webpage(s)	http://www.rsc.org/suppdata/c6/cp/c6cp03734h/c6cp03734h1.pdf
Alternate Webpage(s)	https://doi.org/10.1039/C6CP03734H
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer.