Ab initio study of reactions of 1‐halogen‐3‐methoxy‐1‐propynes with Grignard reagentThis article was presented at the Eleventh International Congress of Quantum Chemistry held at Bonn, July 20–26, 2003.

The structures of coordination complexes of methylmagnesium chloride with 1‐halogen‐3‐methoxy‐1‐propynes have been studied by means of ab initio methods (RHF/3‐21G*, RHF/6‐31G* and RHF/6‐31G**), taking into account the electron correlation by Møller‐Plesset perturbation theory (MP2). Two pathways of the nucleophilic halogen substitution reaction between the reagents have been considered. The calculations predict the addition–elimination mechanism as advantageous for the reaction. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]