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THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE � � � HEXAFLUOROBENZENE

1997; Wiley; Volume: 10; Issue: 5 Linguagem: Inglês

10.1002/(sici)1099-1395(199705)10

1099-1395

Anthony P. West, Sandro Mecozzi, Dennis A. Dougherty,

Molecular Spectroscopy and Structure

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.