Molecular Mechanics (MM3) Conformational Studies of Cyclic and Acyclic Monochloroalkanes

摘要

Molecular mechanics calculations play an important role in modern conformational analysis. Alkyl chlorides are useful organic compounds that have been used as important intermediates and target compounds of commercial and academic interest. Molecular modeling studies utilizing force field calculations have become very popular in the past decade, but in order to make quantitative predictions of unknown compounds it is critical to be able to calculate accurately the energy among conformational equilibrium structures and transition state barriers for known compounds of the same family. An MM3 force field for monochloroalkanes has been developed recently that accurately reproduces molecular structures and vibrational frequencies. This paper presents and compares MM3 calculations with experimental data (Raman, IR, ED, MW, and NMR) for selected cyclic and acyclic monochlorohydrocarbons.