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A. A. Granovsky, A. V. Vanyushin, E. V. Polikarpov, V. M. Kovba, A. V. Nemukhin
Calculations of products of the reaction of magnesium with carbon
tetrachloride by the perturbation theory
Abstract
Accurate ab initio methods of quantum chemistry (MP4//MP2/aug-cc-pVTZ)
are used to compute the structures of possible reaction
products of the reaction Mg + CCl4. It is found that
along with the usual Grignard reagent CCl3MgCl, a formation of the compound CCl2MgCl2 with lower energy is expected. A molecule of the bi-magnesium complex CCl3MgMgCl
presents another stable compound of unusual structure. Realization
of perturbation theory methods in the program PC GAMESS is briefly described.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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