| 偶氮氯膦Ⅲ与稀土元素显色反应的量子化学研究 |
| |
| 引用本文： | 马清河,蔡新华,宋天乐,孟令鹏,郑世钧.偶氮氯膦Ⅲ与稀土元素显色反应的量子化学研究[J].分析化学,1995(6). |
| |
| 作者姓名： | 马清河 蔡新华 宋天乐 孟令鹏 郑世钧 |
| |
| 作者单位： | 河北师范学院化学系!石家庄050091 |
| |
| 摘 要： | 本文用INDO/F方法,通过大量计算得到稀土离子 La~(3+)、Ce~(3+)、Pr~(3+)、Nd~(3+)、Sm~(3+)、Gd~(3+)与偶氮氯膦Ⅲ(CPAⅢ)的络合位置和 CPAⅢ的配位原子,并对其稳定性及电子结构进行了研究,最大波长吸收峰对应的跃迁是电荷迁移光谱.计算结果与实验有很好的一致性.
|
| 关 键 词： | 稀土 显色反应 偶氮氯膦Ⅲ 紫外-可见光谱 量子化学计算 |
Study on Colour Reaction of Chlorophosphonazo I With Rare Earth Elements Based on Quantum Chemical Calculation |
| |
| Ma Qinghe,Cai Xinhua,Song Tianle. Meng Lingpeng,Zheng Shijun.Study on Colour Reaction of Chlorophosphonazo I With Rare Earth Elements Based on Quantum Chemical Calculation[J].Chinese Journal of Analytical Chemistry,1995(6). |
| |
| Authors: | Ma Qinghe Cai Xinhua Song Tianle Meng Lingpeng Zheng Shijun |
| |
| Abstract: | The electronic structures of the coordination compounds of CPA 1 and rare earth elements were calculated with intermediate neglet of differential overlap/including / orbital method. The coordination positions were determined. Some properties of coordination compounds, such as visible spectrum, stability and the absorption peak wavelenghts, are discussed. The molecular charge-transfer character of the highest occupied molecular orbital-lowest unoccupied -molecular orbital transition was found. All are in agreement with the experimental results. |
| |
| Keywords: | |
| 本文献已被 CNKI 等数据库收录！ |
|
