A CNDO CALCULATION OF THE PSEUDOROTATIONAL POTENTIAL ENERGY OF FIVE-MEMBERED RINGS
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Date
1971
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Publisher
Ohio State University
Abstract
The pseudorotational potential energies and dipole moments of several five-membered rings have been calculated using the CNDO/2 approximate quantum mechanical method of Pople, Santry and Segal. Calibration of the method for cyclopentane predicts an energy difference between the twist and bent forms of less than $4 cm^{-1}$. The calculated potential energies are fitted with a cosine barrier potential. Frequencies of permitted transitions are calculated and found to be in good agreement with experiment.
Description
This work was supported by the National Science Foundation.
Author Institution: Department of Chemistry, University of Florida
Author Institution: Department of Chemistry, University of Florida