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Digitale Medien

Benzene is not very rigid (1993)

Lipkowitz, Kenny B. ; Peterson, Michael A.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 14 (1993), S. 121-125

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540140116

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