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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comment on 'Time-Dependent Density Functional Study of Electroluminescent Polymers'
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Comment on 'Time-Dependent Density Functional Study of Electroluminescent Polymers'

机译：评论“电致发光聚合物的时变密度泛函研究”

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摘要

To investigate the geometric and electronic structures of poly-(p-phenylenevinylene) (PPV),many researchers have examined oligo(p-phenylenevinylene) (OPVn,where n is the number of monomers) with defined chain lengths as model compounds for the corresponding monomer and estimated the polymer properties by extrapolation to infinity (Figure 1).In a recent paper,Yu et al.calculated the absorption and emission transition energies at the time-dependent density functional theory (TD-DFT) level.The BP86,BLYP,and B3LYP functionals were employed,and B3LYP gave the best performance.The S_0 structures were fully optimized at the ab initio Hartree-Fock and the B3LYP levels of theory.The CIS approach was employed to determine the S_1 excited-state structures.The reported values were 2.486,2.231,and 2.008 eV at the TD-B3LYP//HF,TD-B3LYP//B3LYP,and TD-B3LYP//CIS levels of theory,respectively.The authors estimated the absorption and emission energies of PPV from the calculations for OPV1,OPV2,and OPV3 by plotting the corresponding transition energies against the reciprocal of the number of monomer units (1) and by linear extrapolation of n to infinity.
机译：为了研究聚对苯撑乙烯撑（PPV）的几何和电子结构，许多研究人员研究了具有定义链长的低聚对苯撑乙烯撑（OPVn，n为单体数）作为相应化合物的模型化合物。于（Yu）等人在最近的一篇论文中，计算了随时间变化的密度泛函理论（TD-DFT）的吸收和发射跃迁能.BP86，BLYP ，并且使用了B3LYP功能，并且B3LYP发挥了最佳性能。在从头算Hartree-Fock和B3LYP理论水平上充分优化了S_0结构。采用CIS方法确定了S_1激发态结构。 TD-B3LYP // HF，TD-B3LYP // B3LYP和TD-B3LYP // CIS的理论值分别为2.486、2.231和2.008 eV。作者从PPV估算PPV的吸收和发射能。 OPV1，OPV2和OPV3的计算通过绘制相应的跃迁能量对单体单元数量（1 / n）的倒数，以及将n线性外推到无穷大。

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