N-丙烯酰吩噻嗪异构体的量子化学研究

Quantum Chemistry Study on the Isomers of N-acrylyl-phenothiazine

用量子化学从头算方法 ,在RHF/ 6_31G 的水平上 ,对N_丙烯酰吩噻嗪分子两种异构体进行了理论计算 ,优化得到了它们的平衡几何构型 ,并计算了它们的谐振动频率 .结果表明 :N_丙烯酰吩噻嗪分子两种异构体的稳定性不同 .用PM3/CIS和AM1/CIS方法计算了它们的电子光谱 ,得到了由基态到各激发态的垂直跃迁能和相应的振子强度 .

Results of abinitio calculations are reported for the isomers of N_acrylyl_phenothiazine at RHF/6_31G ** level, the equilibrium geometries of the isomers have been optimized, the harmonic vibrational frequencies of both isomers have been calculated . The results show that one isomer is more stable than the other. Using PM3/CIS and AM1/CIS methods, the vertical excitation spectra were calculated for each isomer and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained. These results will help to explore the mechanism of the photopolymerization of propenenitrile sensitized by N_acrylyl_phenothiazine .