Density functional study on the bromination of heteroelement-substituted acetylenes

Author： Zabalov M.   Karlov S.   Lemenovskii D.   Zaitseva G.  

Publisher： MAIK Nauka/Interperiodica

ISSN： 1070-4280

Source： Russian Journal of Organic Chemistry, Vol.43, Iss.7, 2007-07, pp. : 970-980

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Abstract

The reactions of heteroelement-containing alkynes H3SiC≡CH and R3MC≡CPh [R3M = H3Si, Et3Si, Et3Ge, (MeO)3Si, (EtO)3Ge, N(CH2CH2O)3Si, N(CH2CH2O)3Ge, Bu3Sn] with one and two bromine molecules were studied in terms of the density functional theory. Transition states along reaction channels leading to products of both addition at the triple bond (cis- and trans-dibromoalkenes and 1,1-dibromoalkenes) and cleavage of the M-C≡ bond were localized.

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