QUANTUM-CHEMICAL ANALYSIS OF THE NUCLEOPHILIC SUBSTITUTION OF THE BROMINE ATOM BY THE CYANO GROUP AT THE SP-HYBRIDIZED CARBON ATOM IN THE METHYLBROMOACETYLENE MOLECULE
Y. L. Frolov, A. V. Vashchenko, V. I. Smirnov, A. G. Malkina, B. A. Trofimov
Keywords: ab initio quantum-chemical calculations, nucleophilic substitution, metallocomplex catalysis, substituted acetylenes
Pages: 415-418
Abstract
This paper reports on our quantum-chemical analysis of the nucleophilic substitution of the bromine atom by the cyano group in the reaction of methylbromoacetylene with copper cyanide. According to calculations, the reaction can form a four-membered ring containing a copper atom.
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