【摘要】 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 - 5 ,5 -二氧化物分子及其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 - 5 ,5 -二氧化物分子比它的异构体较稳定 .这些结果对探讨N -丙烯酰吩噻嗪 - 5 ,5 -二氧化物引发丙烯腈聚合的引发机理是有益的 .更多还原

【Abstract】 Results of ab initio calculations are reported for N_acryloylphenothiazine-5,5-dioxide and its isomer at RHF/6-31G ** level, the equilibrium geometries of N-acryloylphenothiazine-5,5-dioxide and its isomer have been optimized, the harmonic vibrational frequencies of both isomers have been calculated . The results show that N-acryloylphenothiazine-5,5-dioxide is more stable than its isomer. These results will help to explore the mechanism for the photopolymerization of propenenitrile sensitized by N-acrylyl-phenothiazine-5,5-dioxide.更多还原