Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
复制标题
DOI：
10.1016/j.cplett.2013.08.087
复制
发表时间：
2013-10-14
影响因子：
2.8
通讯作者：
Nakano, Masayosh
中科院分区：
文献类型：
--
作者：
Matsui, Hiroshi;Fukuda, Kotaro;Nakano, Masayosh
利用不受自旋限制的密度泛函理论方法，研究了几种含6个熔合环（N = 6）的环噻唑基化合物（TZs）和多环芳烃（PAs）的双自由基性质(y)与纵向第二超极化率(c)之间的关系。结果表明，y强烈依赖于TZs五元环中氮原子和硫原子的取代位置，其随N的增加依赖于取代位置。TZs的c值对中间的y值有增强，明显大于相同大小的pa。(C) 2013 Elsevier B.V.版权所有
Using the spin-unrestricted density functional theory method, the relationship between the diradical characters (y) and the longitudinal second hyperpolarizabilities (c) has been investigated for several cyclic thiazyl compounds (TZs) and polyacenes (PAs) involving up to six fused rings (N = 6). It turns out that y strongly depends on the substitution position of the nitrogen and sulfur atoms in the five-membered rings of TZs and that its increase with N depends on the substitution positions. The c values of TZs show an enhancement for intermediate y values and are significantly larger than those of PAs of similar size. (C) 2013 Elsevier B.V. All rights reserved.