Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues:contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling

Hiroshi Ikeda; Hayato Namai; Takashi Hirano

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Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues:contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling

机译：7-苯二氢降冰片烯类似物的非经典和经典自由基阳离子的光谱和DFT研究：分子几何结构和电子结构的差异源自不同的电子偶联模式

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Nanosecond time-resolved UV/vis absorption spectroscopy on laser flash photolysis and calculations based on(time-dependent)density functional theory for radical cations of 7-benzhydrylidenebenzonorbornene(3)and 7-benzhydrylidene-2,3-dimethylenenorbornane(4)indicated their contrasting molecular geometry and electronic structures,suggesting the nonclassical and classical nature of 3~(centre dot+)and 4~(centre dot+),respectively,which originated from the different patterns of electronic coupling between the C-7-C-8 and C-2-C-3 subunits.

机译：纳秒时间分辨紫外/可见光吸收光谱在激光闪光光解中的作用，并基于（随时间变化的）密度泛函理论计算7-苯二甲基苯并降冰片烯（3）和7-苯二甲基-2,3-二亚甲基降冰片烷（4）的自由基阳离子对比分子几何结构和电子结构，分别提出3〜（中心点+）和4〜（中心点+）的非经典和经典性质，其起源于C-7-C-8和C之间的电子耦合方式不同-2-C-3亚单位。

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《Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry》 |2005年第44期|共5页
作者
Hiroshi Ikeda; Hayato Namai; Takashi Hirano;
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正文语种 eng
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Photochemistry; Nonclassical radical cation; DFT calculation; Absorption spectra; Electronic coupling; Molecular geometry;

机译：光化学;非经典自由基阳离子;DFT计算;吸收光谱;电子耦合;分子几何;

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1. Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues:contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling [J] . Hiroshi Ikeda, Hayato Namai, Takashi Hirano Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry . 2005,第44期

机译：7-苯二氢降冰片烯类似物的非经典和经典自由基阳离子的光谱和DFT研究：分子几何结构和电子结构的差异源自不同的电子偶联模式
2. Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues:contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling [J] . Hiroshi Ikeda, Hayato Namai, Takashi Hirano Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry . 2005,第44期

机译：7-苯二氢降冰片烯类似物的非经典和经典自由基阳离子的光谱和DFT研究：分子几何结构和电子结构的差异源自不同的电子偶联模式
3. Spectroscopic and Density Functional Theory Studies of the Molecular Geometry and Electronic Structure of Classical and Nonclassical Radical Ions Derived from 7-Benzhydrylidenenorbornene Analogues [J] . Hayato Namai, Hiroshi Ikeda, Takashi Hirano The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第32期

机译：光谱和密度泛函理论研究衍生自7-苯氢基降冰片烯类似物的经典和非经典自由基离子的分子几何结构和电子结构
4. Electronic states of organic radical-functionalized graphenes and fullerenes: Density functional theory (DFT) study [C] . Tetsuji Iyama, Hiroshi Kawabata, Takahiro Fukuzumi, 2016 Compound Semiconductor Week Includes 28th International Conference on Indium Phosphide amp; Related Materials amp; 43rd International Symposium on Compound Semiconductors . 2016

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5. Spectroscopic and electronic structure studies of iron- and manganese-dependent superoxide dismutases: Geometric and electronic factors contributing to catalytic activity. [D] . Xie, Juan. 2004

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Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues:contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling

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