The structure-NLO property relationships of dimer of olympicenyl radical under external electric field  

外电场作用奥林匹克自由基二聚体的结构和非线性光学性质的关系

作　　者：LI Yexuan LI Daijun SU Zhongmin XU Hongliang 李烨炫;李黛君;苏忠民;徐红亮(东北师范大学化学学院,功能材料化学研究所,吉林长春130024)

机构地区：[1]Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China

出　　处：《分子科学学报》2024年第4期341-347,共7页Journal of Molecular Science

基　　金：Foundation of Science and Technology Department of Jilin Province(20230101043JC).

摘　　要：The external electric field is a special strategy for generating novel structures.In this work,the intermolecular bonding and nonlinear optical properties are affected by applying an applied electric field of 0 to 9.77 V·nm^(-1)along the bonding direction of dimer of olympicenyl radical(OLY2).The results showed that the distance between molecular layers was lengthened gradually,and the 2e/20c bonds were weakened or even completely broken(the critical electric field is 9.77 V·nm^(-1))with the increase of the external electric field strength.Moreover,the introduction of an external electric field caused significant changes in the electronic properties of the OLY2,which induced charge transfer between inter-layer monomers,and enhanced the interlayer electrostatic interactions.Therefore,the external electric field not only regulates the interlayer interactions of molecules,but also causes the symmetric molecules to produce strong polarity,producing a large NLO response in OLY2.外电场是构造新奇分子结构的一种特殊策略。本工作研究了沿奥林匹克自由基(OLY)的二聚(OLY2)分子的成键方向施加0~9.77 V·nm^(-1)的外电场对分子结构和非线性光学性质的影响。结果表明:随着外电场强度的增加,分子层间的距离逐渐变长,2e/20c键逐渐减弱甚至完全断裂(临界电场为9.77 V·nm^(-1));此外,外电场的引入使OLY2的电子性质发生了显著变化,引起层间的电荷转移,并增强了层间静电相互作用。因此,外电场不仅调节了分子的层间相互作用,而且使对称分子产生强极性,在OLY2中产生较大的NLO响应。

关 键 词：NLO property olympicenyl radical external electric field 

分 类 号：O437[机械工程—光学工程] O641[理学—光学]