Calculation of optical rotation from molecular structure: comparative study of MM2, MM3 and AM1 methods

摘要

Molecular optical rotation values for a series of cyclohexane derivatives have been calculated using a method developed by us before.The values observed using Molecular Mechanics methods MM2 and NM3 have been compared with those of the semiempirical-MO AM1 for energies and optimised geometries of the studied compounds.Results show that this method is useful for calculating approximate optical rotation values and that using different geometrical optimisation methods yields similar results.