Unsaturated Alkene Configuration Isomerization And Addition Reaction Theory Research

In this paper, ab initio molecular orbital method is used to theoretically investigate unsaturated fragments H2 C XLiF(XC, Si, Ge), H2XBLiF(XN, P, As) and the addition reaction of l3orylenoid H2N7BLiF and Ethylene. The whole paper consists of four parts. (1) Structures and Isomerizations of Unsaturated Fragments H2CXLiF(C,Si,Ge) Structures of unsaturated fragments H2C XLiF(XC , S i,Ge) have been examined in detail by ab initio method at HF/6-3 1 G level, obtained three equilibrium geometries and two transition states regarding isomerization reactions between the three geometries. Energies of the equilibrium structures are in the order of 1<3<2 for H2C=SiLiF. For H2C=CL1F and H2C GeLiF, they increase in order of 1<2<3. The kinetic analysis indicates that exists and takes part in chemical reactions in the basic geometries. The characteristics and stability of the involved geometries are analyzed in terms of the Mulliken populations, and chemical activities for the basic geometries were also briefly discussed. (2) Theoretical Studies of the Structures and Isomerizations of Inorganic Unsaturated Fragments H2NBLiF Structures of inorganic unsaturated fragments H2N7BLiF have been examined in detail by ab initio method at HF/D95 and HF/6-3 1 G level, obtained four equilibrium geometries of H2NBLiF and three transition states regarding isomerization reactions between the four geometries. The kinetic analysis indicates that xists and takes part in chemical reactions in the two basic geometries. The characteristics and stability of the involved geometries are analyzed in terms of the Mliken populations, and chemical activities for the two basic geometries were also briefly discussed. (3) Structures and Isomerizations of Inorganic Unsaturated Fragments H2XBLi(XP,As) Structures of inorganic unsaturated fragments H2XB LiF(X=P, As) have been examined in detail by ab initio method at HF/6-3 1 G level, obtained three equilibrium geometries of H2XBLiF and two transition states regarding isomerization reactions between the three geometries. The kinetic analysis indicates that exists and takes part in chemical reactions in the two basic geometries. The characteristics and stability of the involved geometries are analyzed in terms of the Mulliken populations, and chemical activities for the two basic geometries were also briefly discussed. (4) A Theoretical Study on the Addition Reaction of Borylenoid H2NBLiF and Ethylene The addition reaction of Borylenoid H2NBLiF and Ethylene, H2NBLiF+C2H4 H2NBC2FLtiF,has been studied by using ab initio calculations at HF/3-21G and HF/6-3 IGlevel. The electron correlation energies of all the structures are calculated by using secondrder Mollerlesset perturbation theory(MP2). The results show that the transition state(TS) is similar to that of Silyenoid reaction,, the barrier is 66.29kJ/mol (IvlP2/631G 1/6-31 G), the Mulliken populations of the geometries are also analyzed.