On the electronic and molecular structures of methyl chloride,cyclopropyl chloride and 1,1-dichlorocyclopropane

Ab initio SCF—MO calculations have been carried out on cyclopropyl chloride and 1,1-dichlorocyclopropane, to illuminate the effect of the substituent upon the cyclopropane ring. For cyclopropyl chloride, reasonable agreement is found with experimental findings. For 1,1-dichlorocyclopropane, excellent agreement is found with the results from a recent NMR study. As a means of studying the effect of a change in basis set, calculations are also carried out on methyl chloride.