publication . Article . Other literature type . 2012

Application of Computational Methods Mm2 and Gussian for Studing Unimolecular Decomposition of Vinil Ethers based on the Mechanism of Hydrogen Bonding

Behnaz Shahrokh; Sargsyan, Garnik N.; Harutyunyan, Arkadi B.;
Open Access English
  • Published: 27 Aug 2012
Abstract
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 ...
Subjects
free text keywords: Gaussian, MM2, ethers, TS, decomposition
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ZENODO
Article . 2012
Provider: ZENODO
Zenodo
Other literature type . 2012
Provider: Datacite
Zenodo
Other literature type . 2012
Provider: Datacite
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