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

K. Kovačević ; Theoretical Chemistry Group, Institute »Ruder Boskovic«
M. Eckert-Maksić ; Theoretical Chemistry Group, Institute »Ruder Boskovic«
Z. B. Maksić ; Theoretical Chemistry Group, Institute »Ruder Boskovic«

Puni tekst: engleski pdf 14.275 Kb

str. 249-259

preuzimanja: 179



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.

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