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- W3140485887 abstract "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 " @default.
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- W3140485887 date "2012-01-01" @default.
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- W3140485887 title "Quantum chemical studies on tuning the second-order nonlinear optical molecular switching of triarylborane derivatives" @default.
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