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Theoretical Study on the Reactions of Ethene and Propene with YNH~+ in the Gas Phase

Author: LiHuiZhen
Tutor: WangYongCheng
School: Northwest Normal University
Course: Physical and chemical
Keywords: Density Functional The multi-center transition state NBO analysis Reaction Mechanism
CLC: O643.1
Type: Master's thesis
Year: 2009
Downloads: 34
Quote: 0
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Abstract


In the past twenty years, due to the transition metal plays an extremely important role in many fields (organic chemistry, biochemistry, especially catalytic chemistry), and hydrocarbon gas phase chemical has been experimental and theoretical workers The research provides an important mechanism of information and response model for people to study similar reaction. Under normal circumstances, in the hydrocarbons are potentially important type of d-block metal activation, CH bond is electron rich metal center activation, oxidation - the insertion mode is the main. In contrast, species that contain cheap d0 metal center to prevent this oxidation - insert as the initial attack, it must go through a different reaction mechanism. In order to explore the other mechanism of cheap transition metal activation hydrocarbons in addition to the outside of the insertion reaction mechanism of oxidation - YNH and olefin reaction as a research system. Quantum chemistry, molecular orbital theory, transition state theory as the theoretical basis, reference Freiser et al experimental observations of the research system, the use of density functional theory (density functional theory, DFT) calculations were thorough and meticulous computing research, find out by calculating the reaction species (including the optimized geometries of the transition state), and thus the potential energy surface of the reactants, the intermediate product and the transition state configuration data, as well as the thermodynamic data and track information. Comprehensive analysis of the reaction mechanism, we use these data to provide a theoretical basis for further experimental studies. The text is divided into four chapters. The first chapter summarizes the d-block transition metal species activation hydrocarbons reaction mode and this paper work. The second chapter, an overview of the theoretical background of this work and the calculation method. The first two chapters are mainly summarizes the theoretical background and theoretical basis of this work, our study provides a reliable quantum chemical methods. Chapter, we select the YNH with propylene gas phase reactions as the object of study. The calculation results show that the the YNH with ethylene reaction exists to eliminate H 2 and CH 4 two processes, and that the two processes are parallel reaction, elimination of H four reaction 2 process corresponds to the channel, to eliminate CH 4 process corresponding to the two channels; six reaction channels are required in accordance with the multi-center transition state reaction mechanism, compared to Next, H 2 the elimination of the process is the main reaction, indicating that β-H β-CH 3 and easy to migrate. The fourth chapter, we select the YNH and the gas phase reaction of ethylene as the object of study. Calculation results Display the YNH and the ethylene response in elimination of H2 (channel 1) and NH3 (Channel 2) two processes, and these two processes is a competitive reaction, which, to eliminate the H2 channel experienced two multi-center transition state in two steps, elimination of NH3 channel experience over four center transition state in four steps, by contrast, to eliminate H 2 is the main reaction, which is consistent with the experimental reports; addition, in YNH < ethylene excess / sup> and ethylene response system, the dehydrogenation process corresponds to the ion product YC 2 H 3 N can also continue to work with the ethylene action through multi-center transition state of the reaction mechanism to generate more stable six-membered ring structure YC 4 H 5 N , the process in the kinetics and thermodynamics are feasible.

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