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

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 MM3 have been compared with those of the semiempirical-MO AM1 for energies and optimised geometries of t...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 2000-04, Vol.522 (1), p.219-231
Main Authors: Núñez Miguel, R., López Sastre, J.A., Galisteo, D., Dı́ez Martı́n, A., Gordaliza Ramos, A.
Format: Article
Language:English
Subjects:
AM1
Cyclohexane derivatives
MM2
MM3
Molecular mechanics
Molecular optical rotation
Semiempirical-MO
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 MM3 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.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(99)00368-3