APPLICATIONS OF MOLECULAR MECHANICS TO THE CONFORMATIONAL ANALYSIS OF RING MOLECULES
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Date
1988
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Ohio State University
Abstract
Molecular mechanics (MM2) methods have been used to predict the structures and to calculate the barriers to planarity and pseudorotation for twenty-three small ring molecules and eight bicyclic molecules. In the case of four- and pseudo-four membered rings (five membered rings with a double bond), molecular mechanics does reasonably well in predicting barriers to planarity. For five-membered rings with pseudorotation, molecular mechanics correctly predicts the preferred equilibrium conformation (C2, Cg, or planar) and also does reasonably well in predicting the barriers to planarity and pseudorotation. Potential functions and geometries were also calculated for the bicyclo[3,1,0] hexanes and bicyclo[3,2,0] hepta-6-enes as well as for indan and phthalan.
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Author Institution: Department of Chemistry, Texas A*M University