CAJ | 학술논문

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。
채용양자화학DFT B3LYP／LANL2DZ＋6—31G^＊방법，대불동방향산선아알취대린분이분적금속Pt（Ⅱ）련필정배합물적이계NLO성질진행료연구，결과표명：재사개배합물중，련필정부분화금속Pt기도제공전하적작용，병차Pt점주도지위；이방향산선아알취대적린분이분기도흡전자작용。분자겁화솔여취대기R공액체계적대소성정비。NLO효응연구표명，사개배합물균구유교대적βtot치，1d유최대적βtot치，NLO활성최호。
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.