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Its family atmosphere CH_3N oxide reaction process Quantum Chemistry and Electron Density Topological Study

Author: YangLiJuan
Tutor: ZhengShiJun;MengLingPeng
School: Hebei Normal
Course: Physical and chemical
Keywords: isomerization reaction dissociation reaction microcosmic mechanism electronic density topological analysis structure transition states
CLC: O621.25
Type: Master's thesis
Year: 2005
Downloads: 53
Quote: 1
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Abstract


In this thesis, CH3N, CH3NO and CH3NO2 are studied by using quantum chemistry methods and electronic density topological analysis method. In order to make the source of acid rain further clear and make something for the elimination of acid rain, the configurations of CH3NO and CH3NO2 in atmosphere are predicated, and the microcosmic dissociation reaction mechanism of CH3NO2 are studied. All the studies are introduced in three parts, the first part shows the studies of the microcosmic reaction mechanism of CH3N with O and O2, the second part shows the isomerization reactions of CH3NO and the reactions of CH3NO with O atom, and the last part shows the isomers and the dissociation reaction of CH3NO2.With the advancement of the technology, all kinds of industries developed rapidly, and the atmosphere pollution is becoming one of the ten problems that threaten our human. More and more scientists pay their attention to the nitrogen and oxygen containing compounds because of their donation to acid rain and their relationship to photochemistry in troposphere. CH3N is one of the simplest organic radial and is considered as an instant intermediate in many combustion reactions, further more it is one of the most important radial inducing photochemical smog. The dissociation products of CH3NO and CH3NO2 maybe the important source of acid rain because of containing NOx. So our series of studies on CH3N, CH3NO and CH3NO2 have much significance. All of the studies on our system are carried out at 6-31 lG(d,p) level by using B3LYP, MP2(full), CCSD(t), QCISD and CASSCF methods.At the beginning of this thesis, the previous research studies on our system are surveyed. We present an introduction to the previous experimental and theoretical studies on CH3N, CH3NO and CH3NO2 inside and outside our country in chapter one.In chapter two, the development and wide application of modern quantum chemistry theory and quantum chemistry topological theory are described briefly. The application area of quantum chemistry is increasingly growing, bonding characters and electronic structures in molecule are still the main area of quantum chemical research work, because the electronic density topological analysis method is a new method, and its theoretical predictive ability is becoming more and more obvious. There are many studies need to be done by using this theory, and noteworthy achievements have been gained on the studies of bonding characters and reaction mechanism by using quantum chemistry topological theory over these years.The main part of the thesis begins with detailed studies on the microcosmic reaction mechanism of CH3N and its isomer CH2NH with O and O2 respectively in chapter three. Three reaction channels are found when CH3N and its isomer CH2NH react with O: O atom attacks the N atom in CH3N and CH2NH and attacks the C atom in CH2NH, and then CH3NO, CH2NHO and OCH2NH form respectively; Two reaction channels are found when CH3N and CH2NH react with O2: the O atom in O2 molecular attacks the N atom in CH3N and CH2NH, CH3NOO and CH2NHOO form respectively. The microcosmic mechanism and the bonding characteristics and the variation rules on the reaction pathways are discussed by using electronic density topological analysis method.In chapter four, the possible isomers in atmosphere of CH3NO are studied, twenty three isomers and all the transition states of the isomerization reactions are optimized, their reciprocal transformation among the isomers are made clearly, and therefore the possible geometries of CH3NO in atmosphere is predicted theoretically. The reactions of CH3NO with O atom are studied in detail, and the changing rules of the bonds on the reaction pathways are analyzed by using electronic density topological analysis method.In chapter five, the possible isomers of CH3NO2 are studied by using CASSCF(4,4) and B3LYP methods at 6-311G(d,p), and the possible isomers of CH3NO2 in the atmosphere are predicted theoretically, seven reaction channels and seven isomers and an intermediate are discussed, the four of the isomers are new that have not been reported yet; the dissociation reactions of CH3NO2 and CH3ONO on the single and triple potential energy reaction surfaces are studied also, there are four and three dissociation channels are found on singlet state and triplet state respectively, the microcosmic reaction mechanism and the changing rules of net charges and chemical bonds on the reaction pathways of above-mentioned dissociation reactions are studied by using electronic density topological analysis method.The novel conclusions and ideas of this work are listed as follows:1. Three reaction channels are found when CH3N and its isomer CH2NH react with O: O attacks the N atom in CH3N and CH2NH and attacks the C atom in CH2NH, CH3NO, CH2NHO and OCH2NH form respectively. Two reaction channels are found when CH3N and CH2NH react with O2: O atom in O2 attacks the N atom in CH3N and CH2NH, CH3NOO and CH2NHOO form respectively. The above-mentioned reactions

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