title: Understanding molecular structure from molecular mechanics.
abstract: Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory gives us structures which offer a direct interpretation of molecular mechanics formulations and parameters. The electronic effects well-known in physical organic chemistry can be directly interpreted in terms of valence bond structures, and hence quantitatively calculated and understood. The basic theory is outlined in this paper, and examples of the effects, and their interpretation in illustrative examples is presented.
authors.affiliation: Department of Chemistry, Chemistry Annex, University of Georgia, Athens, GA 30602, USA.allinger@chem.uga.edu
authors.forename: Norman L
authors.initials: NL
authors.lastname: Allinger
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D019563:Mechanics; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011789:Quantum Theory; D012984:Software; D013816:Thermodynamics