Original scientific paper

Hybridization in 1,3,5-Cycloheptatriene and Some Related Molecules by the Method of Maximum Overlap

Z. Meić ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
M. Randić ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia

Abstract

The hybridization in 1,3,5-cycloheptatriene, 1,3,5,7-cyclooctatetraene,
1,3-cyclohexadiene, and 1,4-cyclohexadiene has been calculated
by the method of maximum overlap. The results show that
if the molecules are assumed to be planar, hybrids describing the
molecular skeleton deviate from the line joining the neighbouring
carbon atoms and are directed towards the ins.ide of the ring. The
deviation angles for the above molecules vary between 1.25° and
7 .5°. For non-planar structures the deviation angles are decreased
or are equal to zero. The puckering of the molecular skeleton
thus considerably reduces the strain.

Keywords

Hrčak ID:

208064

URI

https://hrcak.srce.hr/208064

Publication date:

15.5.1968.

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