A new approach to empirical intermolecular and conformational potential energy functions. II. Applications to crystal packing, rotational barriers, and conformational analysis.

AUTOR(ES)

Burgess, A W

RESUMO

An empirical potential energy function based on the interactions of electrons and nuclei (EPEN) has been tested on molecules other than those used for its parameterization. The results indicate that this energy function is able to predict reliably the lowest energy conformations, the potential energy differences between conformations, rotational barrier heights, and dipole moments for a series of alkanes, amines, alcohols, and carbohydrates. Crystal packing studies on n-hexane, n-octane, methylamine, methanol, and alpha-d-glucose, using this same potential, indicate that it is also reliable for calculating intermolecular interaction energies and low-energy orientations.

Documentos Relacionados

• A New Approach to Empirical Intermolecular and Conformational Potential Energy Functions. I. Description of Model and Derivation of Parameters
• Enkephalin: conformational analysis by means of empirical energy calculations.
• SPECIES PACKING, AND WHAT COMPETITION MINIMIZES*†
• Disequilibrium Pattern Analysis. II. Application to Danish Hla A and B Locus Data
• Analysis of conformational parameters in nucleic acid fragments. II. Co-crystal complexes of nucleic acid bases.