Short communication, Note

Theoretical Studies on Small Ring Heteropropellanes. Oxapropellanes

Michael Grzonka ; Computer Centre, The University of Dusseldorf, 4000 Dusseldorf, Federal Republic of Germany
Jan V. Knop ; Computer Centre, The University of Dusseldorf, 4000 Dusseldorf, Federal Republic of Germany
Leo Klasinc ; The Rugjer Boskovic Institute, P. 0. Box 1016, 41001 Zagreb, Croatia, Yugoslavia
Nenad Trinajstic ; The Rugjer Boskovic Institute, P. 0. Box 1016, 41001 Zagreb, Croatia, Yugoslavia

Abstract

Oxa(l.1.l)propellane (2), dioxa(l.1.l)propellane (3), and trio-·
xa(l.l.l)propellane (4) have been studied by means of ab initio
SCF MO technique at 6-31G* level. The geometry optimization
is carried out for these molecules and the parent hydrocarbon
(1.1.l)propellane. The bond between the two bridgehead carbon
atoms is predicted to be in (2) : 1.503 A, (3) : 1.474 A, and (4) : 1.456
A. These are shorter than the calculated central bond (1.543 A)
in (1.1.l)propellane.

Keywords

Hrčak ID:

194047

URI

https://hrcak.srce.hr/194047

Publication date:

21.5.1985.

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