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Benzene is not very rigid

1993; Wiley; Volume: 14; Issue: 1 Linguagem: Inglês

10.1002/jcc.540140116

1096-987X

Kenny B. Lipkowitz, Michael A. Peterson,

History and advancements in chemistry

Abstract The concept of molecular kurtosis as a dynamic molecular shape descriptor is introduced and used to compare the relative flexibilities of benzene and cyclohexane. For small torsional deformations (<15°) the potential energy surfaces are similar, indicating both molecules are flexible. Using molecular kurtosis, the stiffness of benzene and cyclohexane are compared from gas‐phase stochastic dynamics simulations and validated by distributions found in the Cambridge Structural Database. © 1993 John Wiley & Sons, Inc.