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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


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.
Moscow University Chemistry Bulletin.
2001, Vol. 42, No. 6, P. 371

Copyright (C) Chemistry Dept., Moscow State University, 2002
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