THEORETICAL-STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE ... HEXAFLUOROBENZENE

Authors
WEST AP MECOZZI S DOUGHERTY DA
Citation
Ap. West et al., THEORETICAL-STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE ... HEXAFLUOROBENZENE, Journal of physical organic chemistry, 10(5), 1997, pp. 347-350
Citations number
23
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
10
Issue
5
Year of publication
1997
Pages
347 - 350
Database
ISI
SICI code
0894-3230(1997)10:5<347:TOTSSB>2.0.ZU;2-7
Abstract
The benzene...hexafluorobenzene stacking interaction was evaluated at several levels of theory. At the MP2/G31G* level, it is estimated tha t the interaction is stabilizing by approximately 3.7 kcal mol(-1). Lo wer levels of theory perform poorly on this system, This is a fairly s trong non-covalent interaction, suggesting this motif may be a valuabl e supramolecular synthon. (C) 1997 by John Wiley & Sons, Ltd.