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THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE � � � HEXAFLUOROBENZENE
Journal of Physical Organic Chemistry, 1997The 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
Dennis Dougherty
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