| 联苯衍生物紫外光谱的CNDO/S量子化学计算 |
| |
| 引用本文： | 常照荣,王伟,李峰,张德聪.联苯衍生物紫外光谱的CNDO/S量子化学计算[J].河南师范大学学报(自然科学版),1987(2). |
| |
| 作者姓名： | 常照荣 王伟 李峰 张德聪 |
| |
| 作者单位： | 河南师范大学化学系，山东枣庄师专化学系，湖南吉首大学化学系，华南工学院化学系 |
| |
| 摘 要： | 利用CNDO/S程序对联苯及其衍生物的紫外光谱进行了量子化学研究,算出了各分子轨道的能量及相应紫外光谱吸收峰的理论位置,并与实验值进行了比较,指出了K吸收带为π-π~°跃迁,B吸收带为π-π~°或π-π~°′跃迁。
|
| 关 键 词： | 联苯衍生物 紫外光谱 CNDO/S 量子化学计算 |
QUANTUM CHEMISTRY CNDO/S CALCULATION OF ULTRAVIOLET SPECTRA OF BIPHENYL AND ITS DERIVATIVE |
| |
| Chang Zhaorong.QUANTUM CHEMISTRY CNDO/S CALCULATION OF ULTRAVIOLET SPECTRA OF BIPHENYL AND ITS DERIVATIVE[J].Journal of Henan Normal University(Natural Science),1987(2). |
| |
| Authors: | Chang Zhaorong |
| |
| Institution: | Chang Zhaorong (Henan Normal university)Wang Wei (Shandong Techer's vocational school)Li Feng (Hunan Jishou University)Zhang Decong (South China Institute of Technology) |
| |
| Abstract: | We have carried out quantum chemistry CNDO/S calculations on biphenyl and its derivations. Good results are obtained for transition energies. When the transition energies are transformed into λvalues, the calculated λaluas are in good agreement with available experimental data on the ultraviolet spectra of these compounds. The calculations indicate that the transition of charges is from πorbital to π°orbital or from π°orbital to π°orbitai. |
| |
| Keywords: | biphenyl Ultraviolet spectra CNDO/S quantum chemistry calculation |
| 本文献已被 CNKI 等数据库收录！ |
