Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase | Zendy

Mora Jose R. | Zendy; Cordova Tania | Zendy; Chuchani Gabriel | Zendy

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Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase

Author(s) -

Mora Jose R.,

Cordova Tania,

Chuchani Gabriel

Publication year - 2008

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21715

Subject(s) - chemistry , benzonitrile , planarity testing , natural bond orbital , gas phase , computational chemistry , transition state , ab initio , kinetics , thermodynamics , density functional theory , crystallography , medicinal chemistry , organic chemistry , catalysis , physics , quantum mechanics

The mechanism for the gas‐phase molecular elimination kinetics of benzaldoxime was examined at MP2/6‐31G, MP2/6‐31G(d,p), B3LYP/6‐31G, B3LYP/6‐31G(d,p), MPW1PW91/6‐31G, and MPW1PW91/6‐31G(d,p) levels of theory. The products of elimination of this oxime are benzonitrile and water. Calculated thermodynamic and kinetic parameters estimated from B3LYP/6‐31G was found to be in better agreement with the experimental values. Transition state structure is best described as a four‐membered cyclic structure with good approximation to planarity. NBO charges analysis revealed a little greater polarization of the benzylic C δ H δ+ rather than N δ OH δ− . Bond indexes and synchronicity parameters are in agreement with a concerted semi‐polar type of mechanism with benzylic CH bond breaking as determining step of the reaction. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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