Open Science Research Excellence
%0 Journal Article
%A Behnaz Shahrokh and  Garnik N. Sargsyan and  Arkadi B. Harutyunyan
%D 2012 
%J  International Journal of Chemical, Molecular, Nuclear, Materials and Metallurgical Engineering
%B World Academy of Science, Engineering and Technology
%I International Science Index 68, 2012
%T Application of Computational Methods Mm2 and Gussian for Studing Unimolecular Decomposition of Vinil Ethers based on the Mechanism of Hydrogen Bonding
%U http://waset.org/publications/13283
%V 68
%X Investigations of the unimolecular decomposition of
vinyl ethyl ether (VEE), vinyl propyl ether (VPE) and vinyl butyl
ether (VBE) have shown that activation of the molecule of a ether
results in formation of a cyclic construction - the transition state (TS),
which may lead to the displacement of the thermodynamic
equilibrium towards the reaction products. The TS is obtained by
applying energy minimization relative to the ground state of an ether
under the program MM2 when taking into account the hydrogen bond
formation between a hydrogen atom of alkyl residue and the extreme
atom of carbon of the vinyl group. The dissociation of TS up to the
products is studied by energy minimization procedure using the
mathematical program Gaussian. The obtained calculation data for
VEE testify that the decomposition of this ether may be conditioned
by hydrogen bond formation for two possible versions: when α- or β-
hydrogen atoms of the ethyl group are bound to carbon atom of the
vinyl group. Applying the same calculation methods to other ethers
(VPE and VBE) it is shown that only in the case of hydrogen bonding
between α-hydrogen atom of the alkyl residue and the extreme atom
of carbon of the vinyl group (αH---C) results in decay of theses
ethers.
%P 705 - 707