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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Tropyl Cation (c-C_7H_7~+) and the Tropyl Radical (c-C_7H_7)
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The Tropyl Cation (c-C_7H_7~+) and the Tropyl Radical (c-C_7H_7)

机译：三甲基阳离子（c-C_7H_7〜+）和三甲基自由基（c-C_7H_7）

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摘要

Ab initio molecular orbital and density functional theory calculations are performed on the tropyl cation (c-C_7H_7~+) and the neutral tropyl radical (c-C_7H_7). For the tropyl cation the optimized geometry is found to have D_(7h) symmetry, in agreement with experimental results. The harmonic vibrational frequencies for the cation are calculated at various levels of theory and compared to previous assignments, derived from experimental work. It is found that there are a number of discrepancies and the assignments are updated accordingly. Electronic excitation energies for the cation are then calculated. The tropyl radical (~2B_1) is calculated to have a C_(2v) equilibrium geometry. The harmonic vibrational frequencies are also calculated for this species. Finally, the first adiabatic and vertical ionization energies for c-C_7H_7 are calculated and found to be in excellent agreement with experiment.
机译：从头对分子的分子轨道和密度泛函理论计算对对位阳离子（c-C_7H_7〜+）和中性对位自由基（c-C_7H_7）进行。对于对苯二甲酸阳离子，发现优化的几何结构具有D_（7h）对称性，与实验结果一致。在理论的各个层面上计算出阳离子的谐波振动频率，并将其与从实验工作中得出的先前分配结果进行比较。发现存在许多差异，并且相应地更新了分配。然后计算出阳离子的电子激发能。计算出对羟基基团（〜2B_1）具有C_（2v）平衡几何形状。还为该种类计算谐波振动频率。最后，计算出c-C_7H_7的第一绝热和垂直电离能，发现与实验非常吻合。

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