Molecular mechanics of organic halides. Part 6. Modified Del Re electrostatics and the force field

Abstract

Del Re's method of calculating the charge distribution in saturated molecules is re-examined and modified, by incorporating field effects and by accounting for contracted bond lengths. The ensuing procedure, simple and rapid, is made the basis for calculating the electrostatic term in the molecular mechanical force field. Improvement is gained over previous force fields for organic halides, but some problems remain. Notable among these is the difficulty to define a set of constants that fits 1 -halogenopropanes and, simultaneously, cyclic halides and certain derivatives of 1-halogenopropanes.