在B3LYP/6-31++G(d,p)水平下(Pt原子采用LANL2DZ赝势基组),对几种樟脑型β-二酮环金属铂配合物的紫外-可见光谱和三阶非线性光学性质进行理论研究.结果表明,分子的电子跃迁性质属于金属到配体的跃迁(MLCT)、配体内跃迁(LC)和配体到配体的跃迁(LLCT)三种跃迁的混合.在苯环上引入-OC2H5分子的最强吸收峰和最低能量吸收峰均发生蓝移.在β-二酮环上引入苯基,同时在另一配体的苯环上引入氟代烷基可以增大非线性光学性质.在β-二酮环上引入吸电子基团-CF3使最低能量吸收峰红移,同时在另一配体苯环上引入烷氧基可以增大非线性光学性质.
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