Evidence of Dynamical Jahn-Teller Effect on Triphenylene Radical Cation: Resonance Raman Spectrum and ab Initio Quantum-Calculations

Tamas Keszthelyi; Gurusamy Balakrishnan; Robert Wilbrandt; W. Atom Yee; Fabrizia Negri

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Evidence of Dynamical Jahn-Teller Effect on Triphenylene Radical Cation: Resonance Raman Spectrum and ab Initio Quantum-Calculations

机译：动态Jahn-Teller效应对亚苯基自由基阳离子的影响：共振拉曼光谱和从头算量子计算

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We report resonance Raman spectrum of the triphenylene radical cation generated by γ-irradiation in a Freon glass at 77 K. Raman spectra were obtained using excitation in resonance with the strong cation absorption band near 400 nm. Ab initio calculations (Hartree-Fock, B-LYP, and B3-LYP, all with 6-31 G basis set) were performed to obtain the equilibrium structures and vibrational force fields of triphenylene neutral and radical cation species. In addition, semiempirical calculations were carried out to identify the state in resonance with the excitation light and to simulate the vibronic structure of the resonance Raman spectrum. From these experimental and theoretical results, it is concluded that the bands observed in the resonance Raman spectrum of the radical cation contain the signatures of the Jahn-Teller effect on the cation which, similarly to benzene cation, is dynamical in nature.

机译：我们报告了在77 K的氟利昂玻璃中通过γ辐射产生的三亚苯基自由基阳离子的共振拉曼光谱。拉曼光谱是通过在400 nm附近的强阳离子吸收带共振下获得的。进行了从头算（Hartree-Fock，B-LYP和B3-LYP，均具有6-31 G的基集），以获得三亚苯基中性和自由基阳离子物种的平衡结构和振动力场。另外，进行了半经验计算，以识别与激发光共振的状态，并模拟共振拉曼光谱的振动结构。从这些实验和理论结果可以得出结论，在自由基阳离子的共振拉曼光谱中观察到的谱带包含对阳离子的Jahn-Teller效应的特征，其与苯阳离子类似，其本质上是动态的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第40期|共9页
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Tamas Keszthelyi; Gurusamy Balakrishnan; Robert Wilbrandt; W. Atom Yee; Fabrizia Negri;
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中图分类物理化学（理论化学）、化学物理学;
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1. Evidence of Dynamical Jahn-Teller Effect on Triphenylene Radical Cation: Resonance Raman Spectrum and ab Initio Quantum-Calculations [J] . Tamas Keszthelyi, Gurusamy Balakrishnan, Robert Wilbrandt, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第40期

机译：动态Jahn-Teller效应对亚苯基自由基阳离子的影响：共振拉曼光谱和从头算量子计算
2. Vibrational and structural analysis of the radical cation of N,N,N ',N '-tetramethylbenzidine based on ab initio calculations and time-resolved resonance Raman spectroscopy [J] . Boilet L., Buntinx G., Lapouge C., Physical chemistry chemical physics: PCCP . 2003,第5期

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机译：C（sub 60）中的动态Jahn-Teller效应：自陷激子和共振拉曼散射

Evidence of Dynamical Jahn-Teller Effect on Triphenylene Radical Cation: Resonance Raman Spectrum and ab Initio Quantum-Calculations

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