樟脑型乙酰丙酮Pt配合物非线性光学性质及分子设计

J4 ›› 2016, Vol. 33 ›› Issue (1): 63-69.

樟脑型乙酰丙酮Pt配合物非线性光学性质及分子设计

呼和满都拉胡文弢杨洪涛冀文慧丽丽

1内蒙古集宁师范学院物理系，乌兰察布 012000;
2 呼伦贝尔学院物理与电子信息学院, 呼伦贝尔021008

收稿日期:2015-08-17 修回日期:2015-10-28 出版日期:2016-01-28 发布日期:2016-01-06
通讯作者: 呼和满都拉（1982- ）内蒙古乌兰察布市人，讲师，主要从事原子与分子物理，凝聚态物理研究工作，集宁师范学院物理系。 E-mail:Huhemandulaphycs@163.com
基金资助:
内蒙古自治区高等教育科学“十二五”规划课题项目（NGJGH2013048)；内蒙古自治区高等学校科研研究项目（NJZY13281）；集宁师范学院科学研究项目（jsky2015047, jsky 2015044）

Theoretical investigation on nonlinear optical properties and Molecule design of Camphor type acetylacetone Pt complexes

Huhemandula, HU Wentao, YANG Hongtao, JI Wenhui, Li Li

1Department of Physics, Inner Mogolia Ji Ning Normal University, Wulanchabu 012000, China;
2 Hulun buir college physics and electronic information institute Hulun buir 021008, China

Received:2015-08-17 Revised:2015-10-28 Published:2016-01-28 Online:2016-01-06

摘要/Abstract

摘要：

在B3LYP/6-31++G(d,p)（金属Pt原子采用LANL2DZ基组和有效原子核势）水平下对几种樟脑型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最强吸收的吸收度小于引入吡啶环，最低能量均发生蓝移。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。

关键词: 乙酰丙酮Pt配合物, 非线性光学性质, 分子设计, 电子光谱, 密度泛函理论

Abstract:

In the B3LYP / 6-31++G(d, p) (metal Pt atom basis set and effective use LANL2DZ nucleus potential) at the level of UV for several camphor type β-diketone ring platinum complexes - the visible spectrum and nonlinear optical properties of the theory the study. Students belonging transition properties of the molecule transition metal to ligand (MLCT), with the body of transition (LC) and the ligand to transition ligand (LLCT) mixing the three transitions. Introducing -OC2H5 strongest absorption on the phenyl ring absorption is less than the introduction of a pyridine ring, both the lowest energy blue shift. On β-diketone introduced phenyl ring, while the introduction of a fluorinated alkyl group on the phenyl ring can be increased another ligand nonlinear optical properties. Introducing electron withdrawing group-CF3 peak redshift closed on β- diketone ring, while the introduction of alkoxy on the phenyl ring can be increased another ligand nonlinear optical properties.

Key words: Acetylacetonate Pt complex, non-linear optical properties, molecular design, electronic spectrum, density functional theory.

中图分类号:

O469

呼和满都拉胡文弢杨洪涛冀文慧丽丽. 樟脑型乙酰丙酮Pt配合物非线性光学性质及分子设计[J]. J4, 2016, 33(1): 63-69.

Huhemandula, HU Wentao, YANG Hongtao, JI Wenhui, Li Li. Theoretical investigation on nonlinear optical properties and Molecule design of Camphor type acetylacetone Pt complexes[J]. J4, 2016, 33(1): 63-69.

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