Molecular Structure of Chlorine-Substituted Benzenes by Microwave Spectroscopy

Abstract

The r₀ structures of chlorobenzene, 1, 3-dichlorobenzene, and 1, 2-dichlorobenzene have been determined by means of elaborate least-squares procedure. The distortion of the ring in t hese molecules was rather smaller than that in fluorobenzenes. The two C-Cl bonds of 1, 2 dichlorobenzene bend outwards each other by about one degree(/C(1)C(2)Cl=120.9), whereas the deflection in 1, 3-dichlorobenzene is little. The magnitude of distortion of C-Cl bonds agrees with the results of ab initio calculation. Similar distortion in 1, 2, 3-and 1, 2, 4trichlorobenzene was also predicted by similar calculation.