Semiempirical calculations of diamagnetic susceptibilities of acyl chlorides and alkyl β-chloro-vinyl ketones

Abstract

The diamagnetic susceptibilities of acyl chlorides and alkyl β-chloro-vinyl ketones have been calculated by using semiempirical method in which diamagnetic susceptibility is considered to be contributed by atoms, bonds, and bond–bond interactions. An excellent agreement is reported between experimental and semiempirically calculated diamagnetic susceptibility values irrespective of various structural parameters even in compounds containing polyfunctional groups.