NLO Properties of Metallabenzene-Based Chromophores:A Time-Dependent Density Functional Study

Amir Karton; Mark A.Iron; Milko E.van der Boom; Jan M.L.Martin

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NLO Properties of Metallabenzene-Based Chromophores:A Time-Dependent Density Functional Study

机译：基于金属甲苯的发色团的NLO性质：随时间变化的密度泛函研究

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The static and dynamic first hyperpolarizabilities for a series of substituted metallabenzene-based nonlinear optical(NLO)chromophores were determined by time-dependent density functional theory(TDDFT).The electronic excitation contributions to the first hyperpolarizability are rationalized in terms of the two-level model.The effects on the hyperpolarizabilities of(a)the metal center(Os,Ir,Pt);(b)the ligand environment(PH_3,CO,Cl);(c)various donor and acceptor substituents(NH_2,OH,Me,H,Cl,Br,I,COOMe,COOH,CN,NO_2);and(d)the length of pi-conjugation were studied.Our calculations predict that metallabenzenes have significant second-order NLO susceptibilities,ranging from beta_(tot)~0= 1.0 x 10~(-29)to 5.6 x 10~(-28)esu and from mubeta_(tot)~0 = 3.0 x 10~(-47)to 1.1 x 10~(-44)esu,that can be tuned by changing the metal center and/or ligand environment.

机译：利用时变密度泛函理论（TDDFT）确定了一系列取代的金属甲苯基非线性光学（NLO）发色团的静态和动态第一超极化率。电子激发对第一超极化率的贡献被两级合理化了。对（a）金属中心（Os，Ir，Pt）;（b）配体环境（PH_3，CO，Cl）;（c）各种供体和受体取代基（NH_2，OH，Me）的超极化性的影响，H，Cl，Br，I，COOMe，COOH，CN，NO_2）和（d）π缀合的长度进行了研究。我们的计算预测，金属苯具有显着的二阶NLO磁化率，范围为beta_（tot）〜0 = 1.0 x 10〜（-29）至5.6 x 10〜（-28）esu，从mubeta_（tot）〜0 = 3.0 x 10〜（-47）至1.1 x 10〜（-44）esu，得出可以通过改变金属中心和/或配体环境进行调整。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第24期|共9页
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Amir Karton; Mark A.Iron; Milko E.van der Boom; Jan M.L.Martin;
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1. NLO Properties of Metallabenzene-Based Chromophores:A Time-Dependent Density Functional Study [J] . Amir Karton, Mark A.Iron, Milko E.van der Boom, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第24期

机译：基于金属甲苯的发色团的NLO性质：随时间变化的密度泛函研究
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NLO Properties of Metallabenzene-Based Chromophores:A Time-Dependent Density Functional Study

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