The Calculation of the Heats of Formation, Heats of Hydrogertation and Strain Energies in Nonconjugated Hydrocarbons by the Maximum Overlap Approximation

The heats of formation in nonconjugated hydrocarbons and the strain energies of small ring compounds were calculated within the (MOA) maximum overlap approximation. The agreement ·with · experiment is fairly good. The results indicate that the overlap l:)etween the neighbouring bonding orbitals is responsible for the greatest part in the heats of formation and that the origin of .the strain energies in small cyclic hydrocarbons is the bending of the P cc hybrids. The calculated heats of hydrogenation for some characteristic olefins are in good qualitative agreement with the · experimental values