中文摘要：

在这个工作，功能的理论( DFT )与有限领域( FF )相结合的密度方法被采用了分析秒顺序非线性光( NLO )衍生物由介绍不同引入的电子组进苯撑获得了的 triarylborane (标签)的性质 TAB 响( RTAB ，在哪儿 R=2-C6H5-C2B10H10 ( 1 )， R=F ( 2 )， R=Me ( 3 )， R=NO2 ( 4 )， R=NH2 ( 5 ))。静电干扰 RTAB 分子的第一 hyperpolarizabilities (小孩) 能被绑定一 F 交换到硼中心(RTAB ) 或一个电子减小(RTAB ) 。当那些与他们的中立分子的价值相比 1 和 4 增加时， DFT-FF 计算证明 2 ， 3 和 5 的小孩价值减少，它被归因于费用 3 和 5 转移的事实变得更小，那些由绑定一 F 离子 1 和 4 变得更大到硼中心，根据时间域 DFT ( TD-DFT )分析。然而，一个电子的加入显著地提高 RTAB 分子的秒顺序 NLO 性质，特别为系统 1。小孩 1 是的减少的形式珍视，是著名的 508.69

英文摘要：

In this work, density functional theory （DFT） combined with the finite field （FF） method has been adopted to analyze the second- order nonlinear optical （NLO） properties of the triarylborane （TAB） derivatives obtained by introducing different inductive elec- tron groups into the phenylene ring of the TAB （RTAB, where R=2-C6H5-C2B10H10（1）, R=F（2）, R=Me（3）, R=NO2（4）, R=NH2（5））. The static first hyperpolarizabilities （Rot） of the RTAB molecules can be switched by binding one F- to the boron center （RTAB＇） or one-electron reduction （RTAB”）. The DFT-FF calculations show that the βtot values of 2＇, 3＇ and 5＇ decrease while those of 1＇ and 4＇ increase compared with the values of their neutral molecules, which was attributed to the fact that the charge transfers of 2, 3 and 5 become smaller and those of 1 and 4 become larger by binding one F^- ion to the boron center, according to time-domain DFT （TD-DFT） analysis. However, the incorporation of one electron enhances the second-order NLO properties of the RTAB molecules remarkably, especially for system 1. It is notable that the βtot value of reduced form 1” is 508.69×10 ^-30 esu, i.e. about 578 times larger than that of system 1. Frontier molecular orbital （FMO） and natural bond orbital （NBO） analyses suggest that the reversal of the charge distribution between the neutral molecules and their reduced forms leads to low HOMO-LUMO energy gaps （E0） and thus large βtot values for the reduced forms.