摘要
The reaction mechanism of the thermolysis of azetidine to form ethylene and methylen- imine has been studied by ab initio SCF MO method at STO--3G and 3-21G levels. Two possible step- wise pathways are explored. One is the breaking of C--C bond as the first step, while the other is the breaking of C--N bond. All the stationary points on the potential energy surface (PES) are fully optimiz- ed. MP2 / 3-21G single point calculations on all stationary points and MCSCF / STO-3G computations for some stationary points are also carried out. The calculations indicate that azetidine decomposes via biradicaloid intermediates and the cleavage of C--N bond is preferable to that of C--C bond.
The reaction mechanism of the thermolysis of azetidine to form ethylene and methylen- imine has been studied by ab initio SCF MO method at STO--3G and 3-21G levels. Two possible step- wise pathways are explored. One is the breaking of C--C bond as the first step, while the other is the breaking of C--N bond. All the stationary points on the potential energy surface (PES) are fully optimiz- ed. MP2 / 3-21G single point calculations on all stationary points and MCSCF / STO-3G computations for some stationary points are also carried out. The calculations indicate that azetidine decomposes via biradicaloid intermediates and the cleavage of C--N bond is preferable to that of C--C bond.
基金
Project supported finacially by the State Education Commission Foundation of China the National Natural Science Foundation of China.
