Nitrogen Anion The The Cocl <sub> 2 </ Sub> Reaction Mechanism Of Quantum Chemistry Research

The purpose of this paper is to study the geometry configurations and bonding nature by quantum chemistry and topological analysis of electronic density. The rules of breakage and formation of chemical bond in the reaction were discussed in order to help the further research in this field.In this thesis, the breakage and formation of chemical bond in the microcosmic reaction mechanisms of N3 - and NCO - with COCl2 were discussed. And the mechanisms of the XNC XCN,XON XNO(X=H, F, Cl, Br) isomerization reactions were also discussed.The studies on nitrogen-compounds and the reactions in recent years were summarized in the first part.In the second part, the application of quantum chemistry, the theory of topological and Atoms in Molecular theory (AIM) was summarized.In chapter three and four, the mechanisms of N3- and NCO-with COCl2 reactions were studied by quantum chemistry and topological analysis of electronic density respectively. Several reaction channels of the two reactions were found through the quantum chemistry computation. The brakage and formation of chemical bonds in these reactions are analysezd with topological analysis of electronic density.In chapter five and six, the isomerizations of XNC XCN,XON XNO(X=H, F, Cl, Br) were studied, three-membered T-type transition states and three numbered transition states have been found. Similarly, the rules of the breakage and formation of chemical bond in the isomerization reactions were discussed by topological analysis of electronic density.The innovations of this work are:1,The reaction mechanisms of N3- and NCO-with COCl2 were discussed. The reaction channels have been found, and the transition states were found by the quantum chemistry computation.2,The new method for CO(N3)2 and CO(NCO)2 was brought forward and the base of investigation to the HEDM in experiment was made.3,The XNC XCN(X=H, F, Cl, Br) isomerization reactions were studied. The three-membered T-type structure transition states were found in the XNC XCN (X=H, F, Cl, Br) reaction channels.4,The XON XNO(X=H, F, Cl, Br) isomerization reactions were studied. the three memberedâ–³-type structure transition states were found in the XON XNO(X=H, F, Cl, Br) reaction channels.