Study of dimethyl-substituted benzene derivatives by 13C nuclear magnetic resonance spectroscopy and INDO MO calculations

Abstract

A ¹³C n.m.r. investigation of some substituted dimethyl benzenes is reported. The spectral analysis were carried out by the iterative Laocoon III and a spin-simulation program furnished carbon–proton coupling constants that have been rationalized with the aid of the FPT–INDO MO calculations. The angular dependences of the calculated ³J_C,CHO and ¹J_CHO coupling constants have been analysed and the preferred conformations are discussed.