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Applied Physics and Mathematics

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QUANTUM CHEMICAL INVESTIGATION OF MODEL HYDROSILYLATIONREACTION OF METHYLDIMETHOXYSILANE WITH ALLYL CYANIDE
O.V. MUKBANIANI, T.N. TATRISHVILI, N.N. SIDAMONIDZE, N.T. JALAGONIA

Calculations by quantum-chemical semiempirical
AM1 method for modeling hydrosilylation reaction of
methyldimethoxysilane [Me(MeO)2SiH] with allyl cyanide
were performed. For all initial, intermediate and final
products the heats of formations (ΔΗf), change of energy
(ΔΗ) of the system depending on the change of distance
(RC–Si) between ≡C–Si≡ bonds, also the charge values
(q) on the atoms, dipole moments (μ) and bond orders
(Pij) are calculated. It was concluded, that the course of
modelling hydride addition of methyldimethoxysilane to
allyl cyanide energetically is more favorable according to
antimarkovnikov rule, further most probably according
to the Markovnikov rule and also allowed hydrosilylation
to the nitrile bond which is in accordance with literature
data.
Key words: quantum-chemical calculation, hydrosilylation,
heats of formations, change of energy.

Contacts: E-mail: omarimu@yahoo.com

Pp. 03-06.

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