CNDO/BW calculations of the 35Cl N.Q.R. frequencies in –NCl, –COCl and –OCOCl molecules

Abstract

³⁵ Cl n.q.r. frequencies of NCl, COCl and OCOCl molecules have been determined by the semiempirical SCF—MO—CNDO/BW theory which has recently been parameterized to include C—X, N—X and O—X, (XCl, Br), interactions. The solid-state geometries of the molecules have been considered whenever possible, and the theoretical results are compared with n.q.r. frequencies obtained from other semi-empirical theories and from experiment.