Dissertation > Excellent graduate degree dissertation topics show

Theoretical Investigations on the Reactions Mechanisms and Kinetics of Alkyl Halide and Alkyl Hydrogen with Several Radicals

Author: LuoJie
Tutor: PanXiuMei
School: Northeast Normal University
Course: Physical and chemical
Keywords: Potential energy surface Transition state Mechanism Rate constants
CLC: O643.12
Type: Master's thesis
Year: 2011
Downloads: 28
Quote: 0
Read: Download Dissertation

Abstract


Using ab initio and density function theory （DFT） chemistry methods, we studied CH3OOH, CH3CH2OOH,CH3Cl with active radicals and atoms reactions. Furthermore, based on the potential energy surface （PES） obtained, kinetics properties for series reactions of haloalkane and hydrofluoroethers. Theoretical prediction of the rate constants, the temperature dependence of branching ratios are provided for further studying and using these reactions experimentally. The important and valuable results in this thesis are summarized as follows:1. Theoretical studies on the mechanisms of CH3OOH/ CH3CH2OOH + OH reactions. The mechanisms and kinetics studies of the OH radical with alkyl hydroperoxides CH3OOH and CH3CH2OOH reactions have been carried out theoretically. The geometries and frequencies of all the stationary points are calculated at the UBHandHLYP/6-311G（d,p） level, and the energy profiles are further refined by interpolated single-point energies （ISPE） method at the MC-QCISD level of theory. For two reactions, five H-abstraction channels are found and five products （CH3OO, CH2OOH, CH3CH2OO, CH2CH2OOH and CH3CHOOH） are produced during the above processes. The rate constants for the CH3OOH/CH3CH2OOH + OH reactions are corrected by canonical variational transition-state theory （CVT） within 250–1500 K, and the small-curvature tunneling is included. The total rate constants are evaluated from the sum of the individual rate constants and the branching ratios are in good agreement with the experimental datas.2. Theoretical studies on the mechanisms of CH3Cl + Cl reactions. The theoretical study on the H-abstraction reaction mechanism and variational rate constant of the reaction CH3Cl + Cl are investigated at MP2 and CCSD（T） levels with 6-311++G** basis set. The rate constants for the H-abstraction reaction of CH3Cl + Cl are calculated by the classical transition state theory and canonical variational transition state theory （CVT） with small-curvature tunneling （SCT） correction in the temperature range 220-2000K. The results are consistant with experiment.

Related Dissertations

  1. Study on Hermetic EDGE Sealing of Anodic Bonding for Vacuum Glazing,TQ171.1
  2. Research on Mechanism Analysis and Modeling Simulation of Horizontal Well Tractor,P631.83
  3. The Effect of Composite Additive on the SNCR,X701
  4. Kunming Transient Population Community Present Situation, Question and Countermeasure Preliminary Study,C924.25
  5. The Research on a New Modular Self-Reconfigurable Robot,TP242.2
  6. Study on Wastewater Purification Effect of the Free Surface Wetland with Different Substrates and Plant Combination,X703
  7. Process and Mechanism of Eucalyptus Pulp Bleaching Catalysed by Cu2+/Co2+,TS745
  8. The Environmental-Friendly Method and Process of Removing Non-Cellulosic Matters from Bamboo for Textile Fiber,TS652
  9. Minority environmental rights,D922.68
  10. Research and Implementation on Service-Oriented Multi-Agent System Cooperation Mechanism,TP393.09
  11. Studies on the Models of the Reform of Chinese Marine Management System,D630
  12. Gel - Foam Preparation of porous alumina insulation materials,TQ174.1
  13. The Research on Sulfate Leaching Properties of Cation-exchange Resin Used in Power Plants,TQ425.23
  14. Research of Communication Mechanism in the Distributed Network Based on Mobile Agent,TP393.02
  15. On the systematic construction of the Chinese Communist Party democracy,D262.11
  16. A Study of Theory and Practice in Interatcion between Primary Schools and Community Areas,G621
  17. Web2.0 network under the Privacy and Personal Data Protection,G350
  18. Structure the Institution of Chinese Archives Rendering the Service of Government Information Publicity,G273.5
  19. The Dai eco - culture and its legal protection,D922.6
  20. Monitoring of Insecticide Resistance, Resistance Risk Assessment and Biochemical Mechanism for Buprofezin in Nilaparvata Lugens(St(?)l),S435.112.3
  21. Resistance Mechanism of Major Commercial Rice Varieties to RSV and Construction of Trangenic Rice to Fight Against Virus,S511

CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
© 2012 www.DissertationTopic.Net  Mobile