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THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE · · · HEXAFLUOROBENZENE

✍ Scribed by Anthony P. West Jr; Sandro Mecozzi; Dennis A. Dougherty

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 58 KB
Volume: 10
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199705)10:5<347::aid-poc893>3.0.co;2-x

No coin nor oath required. For personal study only.

✦ Synopsis

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 Ϫ 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.

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