Original scientific paper

Hybridization in Several Polycyclic Alkanes by the Method of Maximum Overlap

M. Randić ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
J. M. Jerkunica ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
D. Stefanović ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia

Abstract

The hybridization · in spiropentane, nortricyclene, cu bane, tricyclo(
l.1.0.02,4)butane, bicyclo(l.1.l)pentane, and tetracyclo(3,3.l 2, 8.04,6)
nonane has been determined by the method of maximum
overlap. For the atomic functions Clementi Orbitals (ref. 1) have
been assumed. A comparison between these results and those,
obtained previously, by assuming Slater orbitals indicates the improvements that can be achieved by using more exact wave functions. The overlaps for CC bonds fall into the groups: (1) S < 0.61, (2) 0.61 < S < 0.63 and (3) S > 0.64. They are characteristic of highly
strained three-membered rings, (6 ~ 20°), of four membered rings,
(b ~ 10°), and of normal or very slightly bent bonds, (6 < 5°),
respectively.

Keywords

Hrčak ID:

208183

URI

https://hrcak.srce.hr/208183

Publication date:

25.7.1966.

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