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以[12]轮烯为母体,通过改变取代基的位置构造了一系列轮烯衍生物,运用密度泛函B3YLP方法在6-31G(d)基组水平上计算了分子一阶超极化率β和紫外吸收光谱,研究了分子结构和非线性光学性能的关系.研究发现,二维电荷转移(2DCT)分子2～5均具有较大的β值,且分子3的紫外吸收光谱最大吸收峰和其余分子相比发生蓝移,这对解决“非线性效率-透光性矛盾”给予了很大启示.分子2～5的一阶超极化率的大小和分子构型关系密切,随着键长交替(BLA)的增加,分子的β值不断减小.
Using [12] alkene as the host, a series of olefins derivatives were constructed by changing the positions of substituents. The first-order hyperpolarizabilities of the molecules were calculated at the 6-31G (d) basis by using the density functional B3YLP method β and UV absorption spectroscopy were used to study the relationship between molecular structure and nonlinear optical properties. It was found that 2DCT molecules 2 to 5 both have large β values, and the maximum absorption peak of molecule 3 in UV absorption spectrum And blue shift compared with the rest of the molecules, which is to solve the “non-linear efficiency - translucent contradictions,” gave a great revelation.The molecular first-order hyperpolarization rate of 2 ~ 5 size and molecular configuration are closely related, As the length of the bond alternates (BLA) increases, the molecular β value decreases.