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Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3)

✍ Scribed by Norman L. Allinger; Jenn-Huei Lii

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
709 KB
Volume
8
Category
Article
ISSN
0192-8651

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✦ Synopsis

Benzene has been studied with the MM3 force field, first as a monomer, then as a van der Waals dimer, then in the crystal. The non-bonded aromatic portion of the MM3 force field has been derived to fit reasonably well the known properties for the above. The force field includes dipoles of 0.6 and 0.9 D for C,,z--H and Csp2-C.p3 bonds, respectively. The benzene dimer is calculated to have a lower energy when perpendicular, than when eclipsed face to face. The crystal of benzene has a herringbone pattern with correct cell constants and heat of sublimation, while hexamethylbenzene as the dimer and in the crystal has a skewed-stack of pancakes type structure, as observed.

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