LCAO MO CALCULATIONS ON SATURATED HYDROCARBONS AND THEIR SUBSTITUTED DERIVATIVES

Abstract

The simple semiempirical molecular orbital method was applied to saturated hydrocarbons in three different approximations. Electronic charge distribution diagrams were obtained. Characteristic differences between saturated and conjugated compounds concerning bond localization and the effect of an electronegative substituent can be interpreted on the basis of these diagrams. The 1s electrons of the hydrogens are introduced for the first time in semiempirical molecular orbital calculations.