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首页> 美国卫生研究院文献>Springer Open Choice >Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear 4phenylene complexes
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Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear 4phenylene complexes

机译：新型环戊二烯钴线性4亚苯基配合物的可切换二阶非线性光学性质的理论研究

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As a kind of novel organometallic complexes, the cyclopentadienylcobalt (CpCo) linear [4]phenylene complexes (4 = number of benzene rings) display efficient switchable nonlinear optical (NLO) response when CpCo reversibly migrates along the linear [4]phenylene triggered by heating or lighting. In this paper, the second-order NLO properties for CpCo linear [4]phenylene complexes were calculated by using the density functional theory (DFT) methods with four functionals. All of the functionals yield the same order of βtot values: 1<2<4<3. The effect of solvent on second-order NLO properties has been studied using polarized continuum model (PCM) in the tetrahydrofuran (THF) solution. The solvent leads to a slight enhancement of the NLO responses for the studied complexes relevant to their NLO responses in vacuo. The electronic absorption spectra were investigated by the TDDFT methods. The TDDFT calculations indicate that the maximum absorption peaks of complexes 2–4 in the near-infrared spectrum area show the bathochromic shift together with a decreasing intensity compared to complex 1. We have also found that the cobalt (Co) atom acts as a donor in all the organometallic complexes and the d → π* and π → π* charge transfer (CT) transitions contribute to the enhancement of second-order NLO response. Furthermore, two experimentally existing complexes 1 and 3 are found to have a large difference in βtot values. It is our expectation that this difference may stimulate the search for a new type of switchable NLO material based on CpCo linear [4]phenylene complexes.>FigureThe second-order NLO properties of the cyclopentadienylcobalt (CpCo) linear [4]phenylene complexes were investigated by density functional theory (DFT) method, and complexes >1 and >3 display switchable NLO responses.
机译：作为一种新型的有机金属配合物，环戊二烯钴（CpCo）线性[4]亚苯基配合物（4 =苯环数）当CpCo沿着加热触发的线性[4]亚苯基可逆迁移时显示出有效的可转换非线性光学（NLO）响应。或照明。本文使用具有四个功能的密度泛函理论（DFT）方法计算了CpCo线性[4]亚苯基配合物的二阶NLO性质。所有功能均产生相同顺序的βtot值：1 <2 <4 <3。在四氢呋喃（THF）溶液中使用极化连续谱模型（PCM）研究了溶剂对二阶NLO性质的影响。对于所研究的与它们在真空中的NLO响应有关的复合物，溶剂导致其NLO响应略有增强。通过TDDFT方法研究电子吸收光谱。 TDDFT计算表明，与配合物1相比，配合物2–4在近红外光谱区域的最大吸收峰显示出红移和强度降低。我们还发现，钴（Co）原子充当供体在所有有机金属配合物中，d→π*和π→π*电荷转移（CT）跃迁有助于增强二阶NLO响应。此外，发现两个实验存在的配合物1和3在βtot值上有很大差异。我们期望这种差异可能会刺激人们寻找基于CpCo线性[4]亚苯基配合物的新型可切换NLO材料。<！-fig ft0-> <！-fig @ position =“ anchor”模式=文章f4-> <！-fig mode =“ anchored” f5-> > Figure <！-fig / graphic | fig / alternatives / graphic mode =“ anchored” m1-> <！-标题a7->使用密度泛函理论（DFT）方法研究了环戊二烯钴（CpCo）线性[4]亚苯基配合物的二阶NLO性质，以及配合物> 1 和> 3 < / strong>显示可切换的NLO响应。

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