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Theoretical Investigation of Reaction Mechanisms of Transition Metal Ti~+ and Ni~+ with Methanol and Ethanol

Author: ZhangFengZuo
Tutor: GuoWenYue
School: China University of Petroleum
Course: Radio Physics
Keywords: Density functional theory Transition metal ions Fatty alcohol Bond activation Hydrogen transfer
CLC: O643.12
Type: Master's thesis
Year: 2009
Downloads: 39
Quote: 1
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Abstract


In this paper, density functional theory to study the metal ions of the first transition period Ti with methanol and Ni with ethanol vapor phase reaction mechanism. Ti in the reaction with methanol, the minimum and the structure of the transition state, the energy and frequency are calculated using B3LYP/DZVP 6-311 G (2df, 2p) method based group, and in accordance with reaction potential energy surface of the reaction mechanism. The results show that the Ti methanol initial two isomers, complexes of the \the the \Theoretical calculation comprehensive consideration of CO, OH and CH bond activation start of all possible reaction paths. Off CH 4 3 reaction from the CO bond activation, off H and H2 reaction from the excited OH bond, CH bond activation mechanism is not feasible in the energy and CH . Off the H 2 and CH , 4 reactions are inserted through the polar bond, and then after a β-H transfer and non-reactive dissociation, and reaction in the high and low spin states (quartet state and re-state) can occur, and are more likely to occur in the doublet potential energy surface of the reaction from the energy point of view. Off H and CH 3 reaction through inserted through the polar bond, followed by non-reactive dissociation reaction process is not only simple, but the reaction only quadruple trend along the ground-state energy surface. Ni with ethanol reaction, all the minimum and the structure of the transition state of the reaction, the energy use B3LYP/6-311 G (d, p) method calculated. Of five stable initial composite, which has a \\Product C 2 H 4 and the H 2 O generated by three paths: the classic structure of CO activation, direct H-transfer and methyl the hydrogen connection \Dehydrogenation of Molecular Reaction viable path after the beginning C reaction from the \The theoretical calculation provides a new understanding to the cycle of the first-row transition metal ion and fatty alcohol reaction.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
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