查尔酮衍生物分子非线性光学性质的理论研究  

Theoretical study on nonlinear optical properties of chalcone derivatives

作　　者：沃彤 高爽 张涵 徐思源 肖文敏 WO Tong;GAO Shu-ang;ZHANG Han;XU Si-yuan;XIAO Wen-min(College of Chemistry and Chemical Engineering,Chifeng University,Chifeng 024000,China;Inner Mongolia Key Laboratory of Photoelectric Functional Materials,Chifeng 024000,China)

机构地区：[1]赤峰学院化学与生命科学学院,内蒙古赤峰024000 [2]内蒙古自治区光电功能材料重点实验室,内蒙古赤峰024000

出　　处：《化学研究与应用》2023年第6期1336-1341,共6页Chemical Research and Application

基　　金：内蒙古高校科研基金(NJZY22192)资助;赤峰学院校级大学生创新创业训练项目(202110138034)资助。

摘　　要：以含咔唑环的查尔酮作为母体,在同一位置引入不同的供吸电子基团,设计了6个查尔酮衍生物分子并采用密度泛函理论研究了其结构及非线性光学性质。研究发现:不同的供吸电子基团引入对母体的几何构型影响均较小。且在含咔唑环的查尔酮衍生物上引入官能团为吸电子基(R=-C_(2)H_(5),R′=-NO_(2))时,含咔唑环的查尔酮衍生物的NLO效应最好。硝基的引入对分子β0值的影响最大,为10548 a.u.,约是母体1的1.6倍。Using chalcone containing a carbazole ring as the parent,by introducing different electron-donating groups and electronwithdrawing groups at the same position,six chalone derivatives were designed,and their structuers and nonlinear optical properties were studied by density functional theory.It is found that the blue-shift of the absorption spectrum is more conducive to the NLO effect,and the chalcone derivatives containing carbazole ring have the best NLO effect when the functional group is introduced as the electron withdrawing group(R=-C_(2)H_(5),R′=-NO_(2)).The introduction of nitro group has the greatest effect on theβ0 value of the molecular,which is 10548 a.u.,about 1.6 times that of parent 1.

关 键 词：第一超极化率 咔唑 查尔酮 供吸电子基团 

分 类 号：O622.4[理学—有机化学]