二维电荷转移型水杨醛缩乙二胺类双席夫碱及其Zn(Ⅱ)配合物的电子光谱及非线性光学性质的DFT理论研究被引量：12

DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes

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摘要用密度泛函理论 ( DFT) B3 LYP方法 ,在 6-3 1 G( d)基组水平上优化水杨醛缩乙二胺类双席夫碱化合物及其 Zn( )配合物的几何结构 .在稳定构型基础上 ,引入外电场 ,运用有限场 ( FF)方法 ,计算标题化合物体系的非线性光学 ( NLO)系数 ,并与其独立的对称分子片结构进行比较 .同时用含时密度泛函理论 ( TD-DFT)计算各体系的电子光谱 .结果表明 ,两个单席夫碱分子片结合为双席夫碱时 ,二阶及三阶 NLO系数明显增大 ,且 γ比 β显著 .双键桥连 Zn配合物 1 a的 β,γ值均小于相应配体 ,而单键桥连 Zn配合物 2 a的 β和γ值大于相应配体 ,说明金属 Zn在完全共轭和局域共轭体系中所起的作用不同 . The geometrical structure of bis(salicylaldiminato) Schiff base compounds and its Zn(Ⅱ) complexes were optimized by using DFT(B3LYP) method at the level of 6-31G(d) basis set. On the basis of it, the NLO coffecients of these systems were calculated by means of finite field(FF) method by introducing external an electronic filed. At the same time, the electronic spectrum of these systems was investigated by TD-DFT method. The results show that the interaction which results from two molecular fragments could obviously increase the values of β and γ. The NLO coefficients of 1a were smaller than its related ligand, but the values of β and γ of complex 2a were higher than its related ligand. It is indicated that {Zn(Ⅱ)} has a different influence on the completive and local conjugated systems.

作者颜力楷苏忠民阚玉和仇永清朱东霞王悦

机构地区东北师范大学化学学院功能材料化学研究所吉林大学理论化学研究所

出处《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2003年第10期1876-1879,共4页 Chemical Journal of Chinese Universities

基金教育部"跨世纪优秀人才计划"基金 (批准号 :教技函 [2 0 0 1] 3 )资助

关键词二维电荷转移水杨醛缩乙二胺类双席夫碱 Zn(Ⅱ)配合物电子光谱非线性光学性质 DFT 含时密度泛函理论 B3LYP/FF方法 Bis(salicylaldiminato)} Schiff base Nonlinear optical properties TD-DFT B3LYP/FF method

分类号 O614.241 [理学—无机化学] O641.4 [理学—物理化学]

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1阚玉和,苏忠民,孙世玲,杨彦杰,朱玉兰,任爱民,封继康.2,5-取代基-3,4-C_(60)吡咯衍生物的电子光谱和非线性光学性质规律的理论研究[J].高等学校化学学报,2002,23(3):444-447. 被引量：29
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4孙世玲,苏忠民,阚玉和,陈丽华,朱玉兰,任爱民,封继康.含1,3-方酸苯螺旋共轭分子的设计及其电子光谱和非线性光学性质的理论研究[J].高等学校化学学报,2002,23(1):105-108. 被引量：13

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