Abstract
AbstractThe 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 CδHδ+ rather than NδOHδ−. 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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