Clo And Xo (x = Cl, Br And I) Of The Reaction Mechanism And The Electron Density Topological Analysis

The gas-phase chemistry of halogen monoxide radicals has long been of atmospheric interest, because of their direct involvement in several catalytic ozone depletion cycles. The object of this work is the mechanism of ClO with C1O BrO and 10 radical reaction, the purpose of this work is to study the intermediate geometry configurations and the possible reaction path and provide the help for the experiment. The characters of the major critical points have been disscussed by topological ananlysis of the electronic density, and the chemical bonds have been disscussed, the energy transition states and structure transition states have been found.In the first part of this work, previous studies on ClO with ClO BrO IO radical reaction were surveyed. In the end of eighty years and ninety years, the people have done a plenty of theoretic and experimental research, but the mechanism of the kind of reaction is short of detailed research.In chapter II III IV. the mechanism of ClO with ClO BrOl IO radical reaction is studied. The main conclusions are listed as following:(1) The mechanism of ClO with ClO reaction is studied, five isomer configurations of Cl2O2 are found , 0C1C10 configuration is reported firstly and the frequency is calculated, IRC calculations have also been processed ,the different transition state with reference is found about C100C1 with C1C100. The possible eitht paths are found, the product of triplet oxygen is resonably explained, The characters of the major critical points have been disscussed by topological ananlysis of the electronic density, and the chemical bonds have been disscussed, the energy transition states and structure transition states have been found.(2) The mechanism of ClO with BrO reaction is studied, and five isomer configurationsof BrClO2 are found, the geometry configuration of BrClOO and BrOClO is firstly reported, their frequency is calculated, IRC calculation about five isomers is processed, the possible eight paths are found, the error about the translation of BrOOCl and BrClO2 is corrected, The characters of the major critical points have been discussed by topological analysis of the electronic density, and the chemical bonds have been discussed, the energy transition states and structure transition states have been found.(3) The mechanism of ClO with IO reaction is studied, the seven isomer geometryconfigurations are found, and their stable order is different with BrC102, the most stable geometry configuration is ClIO2, and the most unstable geometryconfiguration is IC100, IRC calculation is processed, the possible ten paths are found, the path which can produce iodine easily process, which is consist with experimental result, the characters of the major critical points have been discussed by topological analysisof the electronic density, and the chemical bonds have been discussed, the energy transition states and structure transition states have been found. The new conclusion and ideas of this work are listed as following:(1) The new geometry configurations OXClO(X=Cl Br I) are found ,their frequency and IRC calculation are processed, the errors in reference are corrected .(2) ClO with ClO BrO IO reaction are detailed studied, and the new paths are found, and their similar and different points are found.(3) The characters of the major critical points have been discussed by topological analysis of the electronic density, and the chemical bonds have been discussed, the energy transition states and structure transition states have been found.