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Internal motion of benzene. A molecular dynamics simulation study

✍ Scribed by Aatto Laaksonen; Jian Wang; Russell J. Boyd

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
612 KB
Volume
241
Category
Article
ISSN
0009-2614

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✦ Synopsis

The internal motion of benzene is studied in the gas phase at 30 and 300 K and in the liquid phase at 300 K by means of a molecular dynamics method based on a hybrid of quantum and molecular mechanical force fields. The fluctuations of bond lengths, bond angles and torsional angles are calculated and compared with available experimental data. A conformational analysis for the planar, boat, chair and twisted structures of benzene is carried out and liquid benzene is found to be effectively a planar hexagon at room temperature.

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