Quantum chemistry study on the third-order nonlinear optical properties of spirobifluorene derivatives

被引：15
|
作者：
Li, Hai-Peng [1 ]
Shen, Xiao-Peng [1 ]
Han, Kui [1 ]
Tang, Gang [1 ]
Zhang, Zhao-Hui [2 ]
机构：
[1] China Univ Min & Technol, Coll Sci, Dept Phys, Xuzhou 221116, Jiangsu, Peoples R China
[2] Suqian Coll, Basic Educ Dept, Suqian 223800, Jiangsu, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1023卷
基金：
美国国家科学基金会;
关键词：
Spirobifluorene; Second hyperpolarizability; Electronic spectra; Dispersion effect; Quantum chemistry calculations; HYPERPOLARIZABILITY;
D O I：
10.1016/j.comptc.2013.09.016
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We investigate the electronic properties and dynamic second hyperpolarizabilities of spirobifluorene derivatives by using quantum chemistry calculations. We find that studied spirobifluorene derivatives exhibit both large second hyperpolarizability and excellent transparency. In addition, the second hyperpolarizabilities <gamma(-2 omega; omega, omega, 0)> and <gamma( omega; omega, 0, 0)> increase with raising the frequency of incident light, and the increasing extent of <gamma(-2 omega; omega, omega, 0)> is larger than that of <gamma(-omega; omega, 0, 0)>. Resonance enhancement observed results in a significant dispersion of the <gamma > values in visible region. The effects of the basis sets and substituent group on the polarizability and second hyperpolarizability are also discussed respectively. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：95 / 98
页数：4
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