芳香酸酰亚胺取代邻苯二酚的金属Pt（Ⅱ）联吡啶配合物的二阶非线性光学性质

摘要

采用量子化学DFT B3LYP／LANL2DZ＋6—31G^＊方法，对不同芳香酸酰亚胺取代邻苯二酚的金属Pt（Ⅱ）联吡啶配合物的二阶NLO性质进行了研究，结果表明：在四个配合物中，联吡啶部分和金属Pt起到提供电荷的作用，并且Pt占主导地位；而芳香酸酰亚胺取代的邻苯二酚起到吸电子作用。分子极化率与取代基R共轭体系的大小成正比。NLO效应研究表明，四个配合物均具有较大的βtot值，1d有最大的βtot值，NLO活性最好。%By adopting DFT B3LYP/LANL2DZ ＋6- 31G^＊ in quantum chemistry, the Second- order nonlinear optical property is studied for bipyridine complexes of different Pt （Ⅱ） in which catechol is replaced by aromatic acid imide, and the result shows that among the 4 complexes, bipyridine and mostly Pt（Ⅱ） provide electricity, whereas catechol absorbs electricity. Molecular polarizability is in proportion with the conjugated system of substituent R. By analyzing NLO effect, it is concluded that the 4 complexes are of the higher value of βtot, ld is of the maximal value of βtot, and NLO is of the best activity.