| 2-三氰基乙烯基蒽及其旋转异构体的量子化学研究 |
| |
| 引用本文： | 张敬来,苗体方,朱蕾.2-三氰基乙烯基蒽及其旋转异构体的量子化学研究[J].化学研究,2002,13(2):23-27. |
| |
| 作者姓名： | 张敬来 苗体方 朱蕾 |
| |
| 作者单位： | 1. 河南大学,化学化工学院,河南,开封,475001
2. 许昌师专,化学系,河南,许昌,461000 |
| |
| 摘 要： | 用量子化学从头算方法 ,在RHF/STO - 3G水平上 ,对 2_三氰基乙烯基蒽 (2_TCVA)分子进行了理论计算 ,优化得到了它的平衡几何构型 ,并计算了它的谐振动频率 .结果表明 :2_TCVA存在两种旋转异构体 :2_TCVA(1)和 2_TCVA(2 ) ,2_TCVA(2 )的总能量比 2_TCVA(1)的略高 .在PM3/CIS水平上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 .研究表明 :2_TCVA(1)和 2_TCVA(2 )的强度最大的吸收波长分别为 2 4 9.72nm和 2 89.4 1nm ,2_TCVA(2 )的强度最大的吸收波长比 2_TCVA(1)的要长 .计算结果与实验结果符合得较好
|
| 关 键 词： | 2-三氰基乙烯基蒽 异构体 量子化学 电子光谱 |
| 文章编号： | 1008-1011(2002)02-0023-05 |
| 修稿时间： | 2001年12月10 |
Quantum Chemistry Study on 2-Tricyanovinyl Anthracene and Its Rotamer |
| |
| ZHANG Jing_lai ,MIAO Ti_fang ,ZHU Lei.Quantum Chemistry Study on 2-Tricyanovinyl Anthracene and Its Rotamer[J].Chemical Research,2002,13(2):23-27. |
| |
| Authors: | ZHANG Jing_lai MIAO Ti_fang ZHU Lei |
| |
| Institution: | ZHANG Jing_lai 1*,MIAO Ti_fang 1,ZHU Lei 2 |
| |
| Abstract: | Results of ab initio calculations are reported for 2_tricyanovinyl anthracene(2_TCVA) at RHF/STO_3G level, the equilibrium geometry of 2_TCVA has been optimized and the harmonic vibrational frequency has been calculated . The calculating results show that there are two form rotamer for 2_TCVA: 2_TCVA(1) and 2_TCVA(2), 2_ TCVA(2) is slightly higher than 2_TCVA(1) in total energy. At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained. The results reveal that the absorption wavelength of maximum oscillator strength for 2_TCVA(1) and 2_TCVA(2) is 249.72nm and 289.41nm respectively. 2_TCVA(2) is longer than 2_TCVA(1) in the absorption wavelength of maximum oscillator strength. These results are in good agreement with those obtained from experiments. |
| |
| Keywords: | 2-tricyanovinyl anthracene rotamer quantum chemistry electronic spectrum |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
