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 i...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.展开更多
基金Project supported finacially by the State Education Commission Foundation of China the National Natural Science Foundation of China.
文摘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.
