CNDO/2 calculations of intermolecular interactions in chlorine-ethylene and bromine-ethylene systems

SCF-MO-LCAO CNDO/2 calculations have been performed for 1:1 molecular complexes of ethylene with chlorine and bromine. The calculations predict for the chloro compound a structure with the Cl 2 molecule normal to the ethylene plane and positioned above the centre of the double bond. A number of stru...

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Bibliographic Details
Published in:Advances in molecular relaxation and interaction processes 1978, Vol.12 (4), p.325-332
Main Authors: Stepanov, N.F., Grikina, O.E., Sergeev, G.B., Smirnov, V.V.
Format: Article
Language:English
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Summary:SCF-MO-LCAO CNDO/2 calculations have been performed for 1:1 molecular complexes of ethylene with chlorine and bromine. The calculations predict for the chloro compound a structure with the Cl 2 molecule normal to the ethylene plane and positioned above the centre of the double bond. A number of structures are energetically possible for the bromine compound including those with preferential interaction of Br 2 with one of the CH 2 groups. This implies that complexes of the composition 2Br 2.C 2H 4 may exist.
ISSN:0378-4487
DOI:10.1016/0378-4487(78)80039-9