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THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE · · · HEXAFLUOROBENZENE
Author(s) -
West Anthony P.,
Mecozzi Sandro,
Dougherty Dennis A.
Publication year - 1997
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199705)10:5<347::aid-poc893>3.0.co;2-x
Subject(s) - hexafluorobenzene , synthon , chemistry , supramolecular chemistry , benzene , stacking , computational chemistry , non covalent interactions , stereochemistry , crystallography , molecule , organic chemistry , crystal structure , hydrogen bond
The benzene · · · hexafluorobenzene stacking interaction was evaluated at several levels of theory. At the MP2/6–31G** level, it is estimated that the interaction is stabilizing by approximately 3.7 kcal mol −1 . Lower levels of theory perform poorly on this system. This is a fairly strong non‐covalent interaction, suggesting this motif may be a valuable supramolecular synthon. © 1997 John Wiley & Sons, Ltd.