Force field calculations in structural chemistry and molecular crystallography of hydrocarbons

Abstract

Abstract Empirical force field calculations (e.f.f.) provide reliable predictions of the geometrical structure of organic molecules, particularly hydrocarbons. When intermolecular interactions are combined with the intramolecular field, the influence of a condensed phase on molecular conformation can be investigated. The method can be applied rather generally to the solution and/or refinement of crystal structures and, more recently, to defining the most probable arrangements of organic molecules chemisorbed on metal surfaces. Finally, a summary is provided of how the e.f.f. technique can be used, if supplemented by calculations of lattice dynamics, in the study of phase transitions in molecular crystals.