The charge transfer band solvent-dependence of [Ru(bpy)_2(CN_x)Cl]~+,CN_x= 2,6-dimethylphenylisocyanide:a polarizable continuum model/time-dependent density functional theory study

Stanislav R.Stoyanov; John M.Villegas; D.Paul Rillema

首页> 外文期刊>Inorganic Chemistry Communications >The charge transfer band solvent-dependence of [Ru(bpy)_2(CN_x)Cl]~+,CN_x= 2,6-dimethylphenylisocyanide:a polarizable continuum model/time-dependent density functional theory study

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The charge transfer band solvent-dependence of [Ru(bpy)_2(CN_x)Cl]~+,CN_x= 2,6-dimethylphenylisocyanide:a polarizable continuum model/time-dependent density functional theory study

机译：[Ru（bpy）_2（CN_x）Cl]〜+，CN_x = 2,6-二甲基苯基异氰化物的电荷转移带溶剂依赖性：可极化的连续介质模型/时间依赖性密度泛函理论研究

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Linear dependence between the energy maxima of the charge transfer (CT) bands simulated from the singlet excited states,calculated using TD CPCM, and the energy maxima of the experimental CT bands from the absorption spectrum of [Ru(bpy)_2(CN_x)Cl]~+ in seven solvents of different polarity was used to produce calculated spectra that correlate very well with experiment.

机译：使用TD CPCM计算的单重激发态模拟的电荷转移（CT）谱带的能量最大值与从[Ru（bpy）_2（CN_x）Cl）的吸收光谱得出的实验CT谱带的能量最大值之间的线性相关性用七种不同极性溶剂中的]〜+生成与实验非常相关的计算光谱。

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《Inorganic Chemistry Communications》 |2004年第7期|共4页
作者
Stanislav R.Stoyanov; John M.Villegas; D.Paul Rillema;
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正文语种 eng
中图分类无机化学;
关键词
density functional theory; Time dependent density functional theory; Conductor-like polarizable continuum model; Solvatochromism; Ruthenium (II) heterocycle; Isocyanide complex;

机译：密度泛函理论;时变密度泛函理论;类导体极化连续体模型;溶剂变色;钌（II）杂环;异氰化物配合物;

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1. The charge transfer band solvent-dependence of [Ru(bpy)_2(CN_x)Cl]~+,CN_x= 2,6-dimethylphenylisocyanide:a polarizable continuum model/time-dependent density functional theory study [J] . Stanislav R.Stoyanov, John M.Villegas, D.Paul Rillema Inorganic Chemistry Communications . 2004,第7期

机译：[Ru（bpy）_2（CN_x）Cl]〜+，CN_x = 2,6-二甲基苯基异氰化物的电荷转移带溶剂依赖性：可极化的连续介质模型/时间依赖性密度泛函理论研究
2. Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Method [J] . Victor N. Nemykin, Ryan G. Hadt, Rodion V. Belosludov The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第50期

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3. On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde [J] . Costantino Zazza, Luigi Bencivenni, Andrea Grandi, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2004,第1a3期

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7. Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies? [O] . -1

机译：使用时间依赖性密度泛函理论（TDDFT）和极化连续型模型TDDFT方法，分子几何形状，交换相关功能和溶剂效应在邻苯酞菁中的垂直励磁能量建模中的影响：现代计算化学方法可以解释实验争议吗？

The charge transfer band solvent-dependence of [Ru(bpy)_2(CN_x)Cl]~+,CN_x= 2,6-dimethylphenylisocyanide:a polarizable continuum model/time-dependent density functional theory study

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