中文关键词:二茂铁基查尔酮衍生物理论计算Z-扫描技术超快三阶非线性光学响应合成 英文关键词:Ferrocenyl chalconeTheoretical investigationZ-scan techniqueUltrafast third-order nonlinear optical responseSynthesis 基金项目:“山西省1331工程”重点学科建设计划经费资助( 2017122)

作者	单位	E-mail
王桂林	忻州师范学院化学系	49715900@qq.com
孙金鱼	忻州师范学院化学系
尹爱萍	忻州师范学院化学系	aipingyin1964@163.com
王迎进	忻州师范学院化学系
赵明根	忻州师范学院化学系

摘要点击次数:1057 全文下载次数:0 中文摘要: 合成两个二茂铁基查尔酮衍生物：1-二茂铁基-3-(4,5-苯并噻吩-3-基)丙烯酮(FBTAK)和 1-二茂铁基-3-(5-苯基噻吩-2-基)丙烯酮(FPTAK)，经核磁共振氢谱(1H NMR)、核磁共振碳谱(13C NMR)和高分辨质谱(HR-MS)对其结构进行表征；采用Z-扫描技术(532 nm，180 fs)测定了两化合物的三阶非线性光学吸收系数（β）、折射系数（n2）和分子超极化率( γ )；采用密度泛函理论方法计算了它们的几何结构、分子轨道电子云图和相关能量，同时也测定了它们的紫外-可见吸收光谱和DSC曲线。FPTAK的分子超极化率(γ)分别是FBTAK、1-二茂铁基-3-(4-叔丁基苯基)丙烯酮(a)和1-二茂铁基-3-联苯基丙烯酮(b)的6.04倍、4.3倍和3.7倍。从构效关系看，苯联噻吩基( ) 比苯并噻吩基( )和联苯基( )的贡献大，也就是噻吩环比苯环的贡献大。结果表明，电荷转移可以在分子内发生，表现出超快三阶非线性光学响应。 英文摘要: Two chalcone derivatives, 1-ferrocenyl-3-(4,5-benzothiophen-3-yl) acrylic ketone (FBTAK) and 1-ferrocenyl-3-(5-phenylthiophen-2-yl) acrylic ketone (FPTAK), were successfully synthesized and characterized by _¹H nuclear magnetic resonance (_¹H NMR), _¹³C nuclear magnetic resonance (_¹³C NMR) and high resolution mass spectra (HR-MS). The third-order nonlinear optical (NLO) properties of the title compounds were investigated by using Z-scan technique with 180 fs laser at 532 nm and then relevant parameters were determined. Their geometrical structures, molecular orbital electron cloud images and related energies were calculated by density functional theory. Meanwhile, their UV-Vis absorption spectra and DSC curves were also measured. The molecular hyperpolarizability (γ) of FPTAK is 6.04, 4.3 and 3.7 times higher than those of FBTAK, a and b, respectively. As far as the structure-activity relationship is concerned, the contribution of phenylthiophene is greater than that of benzothiophene and biphenyl. That is to say, thiophene ring contributes more than benzene ring. The results indicated that intramolecular electron transfer can occur and two compounds both exhibited ultrafast third-order NLO response. 查看全文查看/发表评论下载PDF阅读器 相关附件：附件1附件2版权转让声明书附件1附件2附件3 -->