| 给体-受体共轭型希夫碱的分子第一超极化率的理论研究 |
| |
| 引用本文： | 王娟娟,朱小蕾,陈凯,赵波,周志华.给体-受体共轭型希夫碱的分子第一超极化率的理论研究[J].南京师大学报,2005,28(4):64-69. |
| |
| 作者姓名： | 王娟娟 朱小蕾 陈凯 赵波 周志华 |
| |
| 作者单位： | 南京师范大学化学与环境科学学院,210097,江苏,南京;南京工业大学化学化工学院,210009,江苏,南京;南京大学配位化学国家重点实验室,210093,江苏,南京 |
| |
| 基金项目： | 南京市人事局项目（2004103TSNB443）,江苏省科技厅自然科学基金资助项目（BK2005118）. |
| |
| 摘 要： | 采用HF／6-31G（d）／／TDHF／6-31G（d）方法研究了给体-受体共轭型希夫碱的几何结构和分子的第一超极化率，并与可利用的实验结果进行了比较．研究表明，这类希夫碱具有非平面的结构．另一方面，吸电子基和供电子基的种类，分子的共轭程度，基态与激发态之间的分子内电荷转移及HOMO-LUMO能隙对希夫碱分子的第一超极化率有明显的影响．
|
| 关 键 词： | 希夫碱 TDHF 从头算 第一超极化率 |
| 文章编号： | 1001-4616（2005）04-0064-06 |
| 收稿时间： | 2005-06-12 |
| 修稿时间： | 2005年6月12日 |
A Theoretical Investigation of Molecular First-Order Hyperpolarizability of Donor-Acceptor Conjugated Schiff Bases |
| |
| Wang Juanjuan, Zhu Xiaolei, Chen Kai, Zhao Bo, Zhou Zhihu.A Theoretical Investigation of Molecular First-Order Hyperpolarizability of Donor-Acceptor Conjugated Schiff Bases[J].Journal of Nanjing Normal University(Natural Science Edition),2005,28(4):64-69. |
| |
| Authors: | Wang Juanjuan Zhu Xiaolei Chen Kai Zhao Bo Zhou Zhihu |
| |
| Institution: | 1. School of Chemistry and Environmental Science, Nanjing Normal University, 210097, Nanjing, China; 2. School of Chemistry and Chemical Engineering, Nanjing University of Technology, 210009, Nanjing, China; 3. State Key Laboratory of Coordination Chemistry, Nanjing University, 210093, Nanjing, China |
| |
| Abstract: | The geometrical structures and molecular first-order hyperpolarizabilities of donor-acceptor conjugated Schiff bases are investigated with HF/6-31G(d)//TDHF/6-31G(d) method and compared with available experimental results.Results indicate that on the one hand,these Schiff bases have non-planar structures,and that on the other hand,the type of donor-acceptor substituents,degree of molecular conjugation,degree of intramolecular charge transfer between ground and excited states and HOMO-LUMO energy gap have significant effects on molecular first-order hyperpolarizability. |
| |
| Keywords: | schiff base TDHF ab initio calculation first-order hyperpolarizability |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
