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Several small molecule amine ionization energy and CH_3NH_2 reaction with OH Theoretical Study

Author: TianWei
Tutor: WangWenLiang
School: Shaanxi Normal University
Course: Physical and chemical
Keywords: Adiabatic ionization energy Density functional theory Coupled cluster method Direct dynamics method Rate constant Variational transition state theory NH3 CH3NH2
CLC: O643.12
Type: Master's thesis
Year: 2008
Downloads: 58
Quote: 0
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Radicals and ions are an important component of interstellar chemistry is a very important chemical reaction process transient intermediates, these species accurate ionization energy and other thermodynamic data for understanding and predicting trends in chemical reactions has important reference. In addition, interactions between interstellar molecules for our understanding of the formation of interstellar matter has certain guiding significance. Therefore, this thesis respectively NH 3 and its partial derivatives of the ionization energy and interstellar molecules CH 3 NH 2 and OH reaction mechanism theoretical research. The study includes two parts: one, using the density functional theory BIB95, O3LYP, OLYP, PBE1PBE, B3LYP, BB1K, MPW1K, MPWB1K, MPW1B95 methods, respectively, at 6-311 G (d, p) ,6-311 G (2d, 2p) ,6-311 G (2df, 2p) ,6-311G (3df, 3pd) and 6-311 G (3df, 3pd) 5 variety of base level group on NH 3 , CHNH, CH 2 NH, CH 2 NIH 2 , CH 3 NH adiabatic ionization energy of the theoretical calculation. Second, using the direct dynamics method CCSD (T) / 6-311 G (2d, 2p) / / CCSD/6-31G (d) level of theory CH 3 NH 2 and OH radical hydrogen abstraction reaction kinetics. Through the study of the system, the main conclusions are as follows: (1) the same way, with the increase of the base group, little change in geometry that increases when optimized geometries for the base set of geometry not significant. Different methods of using the same basis set obtained by little change in the vibration frequency, using the same basis set obtained by different methods of calculation of the vibration frequency will not change much, indicating that the selected method are suitable for calculating amines geometries of small molecules . (2) zero-point energy correction and diffuse basis functions introduced can significantly improve the ionization energy calculations, MPW1B95/6-311 G (3df, 3pd) gives very similar with the experimental results. Results of this study molecular ionization energy amine selected calculation method provides a valuable reference. (3) For the CH 3 and NH 2 H groups on the pumping reaction intermediates are generated before and after (pumping CH 3 on After hydrogen has an intermediate pumping NH 2 of hydrogen has a front and a rear intermediate intermediates). Calculated reaction enthalpy were -98.48 and-76.50kJ mol -1 , the barrier were 0.36 and 25.25 kJ mol -1 . Extraction CH 3 H atom is on the main reaction channels. (4) using an improved variational transition state theory calculations of the 299-3000K temperature range of the rate constant, consistent with the experimental values ??very well. Variational effect on the rate constants great influence tunneling effect at low temperatures significantly.

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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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