Quantum-Chemical Calculations of the Reaction of Haloalkynes with Grignard Compounds |
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| Authors: | N. M. Ivanova V. A. Markus Z. M. Muldakhmetov |
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| Affiliation: | (1) Ministry of Education and Science of Kazakhstan Republic, Institute of Organic Synthesis and Coal Chemistry, 40 Let Kazakhstana 1, Karaganda, 470061, Kazakhstan |
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| Abstract: | Two pathways of the reactions of methylmagnesium bromide with 1-chloro- and 1-bromo-3-methoxymethyl-1-propynes were simulated by the MNDO quantum-chemical method. The calculations predict initial coordination of magnesium to the C atom of the triple bond, which determines predominant nucleophilic substitution of the halogen atom according to the addition-elimination pattern. |
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