The second PartN-acrylyl-phenothiazine and its oxide have been studied on with Ab initio calculation in this part. The equilibrium geometries have been optimized, the harmonic vibrational frequencies, the vertical excitation spectras have been calculated and total atomic charges were nanlysed.
第二部分本部分用量子化学从头算方法，对N-丙烯酰基吩噻嗪及其氧化物进行了理论研究，优化了其平衡几何构型，计算了它们的谐振动频率、电子吸收光谱，分析了静电荷。
参考来源 - 共轭л电子体系化合物与草酰胺桥联配合物的量子化学研究·2,447,543篇论文数据，部分数据来源于NoteExpress
N of, consisting of, or containing the monovalent group CH2:CHCO- 丙烯酰
acrylyl group or radical
应用推荐