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Theoretical Studies on the Reaction Acetone with Halogen and Methyl Radical

Author: XuWei
Tutor: ZhangHui
School: Harbin University of Science and Technology
Course: Applied Chemistry
Keywords: Atmospheric Chemistry Ab initio Transition state
CLC: O643.12
Type: Master's thesis
Year: 2009
Downloads: 43
Quote: 0
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Abstract


Small molecule radical ultra-short life and high chemical reactivity, the experimental chemists usually only a narrow range at low temperatures, the reaction of a small part of the research related to the number of rate constant determination, while the gas-phase molecular radical microscopic reaction mechanism theoretical research can seek the main factors that control the generation of hazardous substances response, provide important theoretical basis for the atmosphere environmental protection measures proposed. Microscopic kinetic mechanism of the reaction between the radicals and atmospheric molecules existing quantum mechanical calculations the Gaussian 03 ab initio methods, with a larger basis sets can be more precise study of the atmosphere existing small molecule. By theoretical calculations can predict the atmospheric reaction conditions, the reliability of all possible channels of the reaction process, as well as the potential energy surface of various reaction channels, the theoretical calculation of the rate constant data are compared with the experimental results, which verify the theoretical calculation methods . In this paper, the MC-QCISD / / MP2/6-31 G (d, p) level, the reaction mechanism of the reaction system, halogen (F, Cl, Br) with the atmosphere of acetone theoretical research. BMC-CCSD / / MP2/6-31 G (d, p) level of theory, the reaction mechanism of the reaction system of acetone CH3 and Atmospheric Research. In the MP2/6-31 G (d, p) level, its reactant complexes, product and transition state geometry optimization and equilibrium geometry configuration simple harmonic vibration frequency analysis, in the same minimum energy level, the transition state as a starting point by the intrinsic reaction coordinate (IRC) theory, the calculation of the reaction path, further potential energy surface of single-point energy correction is completed in the MC-QCISD and BMC-CCSD level. Electronic electrostatic potential analysis of the atoms and molecules of the reactants. Were calculated for the reaction of F, Cl and Br, and acetone, the presence of three possible reaction passage, obtain information about the potential energy surface by the reaction energy barrier analysis to determine in which the hydrogen abstraction reaction channel as the main reaction channel, the other two reaction passage a secondary reaction channel. Further confirmed by theoretical calculation of the reaction rate constants of Cl, Br, and acetone in which the hydrogen abstraction reaction channel as the main reaction channel, two other reaction channels for the secondary reaction channel, and the reaction of Br with acetone branching ratios. Cl and Br reacted with acetone, the reaction rate constant decreases as the atomic number of layers increases, the reaction rule. Methyl radical CH3 acetone reaction to calculate the presence of the two possible reaction channels, which is determined by calculating the hydrogen abstraction reaction channel main reaction channel, another reaction channel for the secondary reaction channel.

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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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