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Calculation of kinetic energy functions for the ring-puckering vibration of asymmetric five-membered rings

1987; Elsevier BV; Volume: 124; Issue: 2 Linguagem: Inglês

10.1016/0022-2852(87)90147-0

1096-083X

Richard W. Schmude, M. A. Harthcock, M. B. Kelly, Jaan Laane,

Organic and Inorganic Chemical Reactions

The use of vectors simplifies the representation of the molecular structures resulting from the ring puckering of asymmetric five-membered rings. The kinetic energy (inverse reduced mass) functions have been calculated for several ring molecules including 2,3-dihydrofuran, 2,3-dihydrothiophene, 2-cyclopenten-1-one, and 2-phospholene. The structures used for the calculations were determined from molecular mechanics calculations. The accurate determination of the kinetic energy terms has made it possible to calculate the one-dimensional ring-puckering potential functions for these molecules in dimensional form.