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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine
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Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine

机译：氯丙嗪自由基阳离子的时间分辨共振拉曼和密度泛函研究

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摘要

We have obtained a resonance Raman spectrum of the radical cation of promazine. We have also carried out density functional theory calculations to find the structures, hyperfine coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral chlorpromazine molecule and its radical cation. Preliminary vibrational assignments were made for all of the observed bands in the resonance Raman spectrum of the radical cation of chlorpromazine and in the FT-Raman spectrum of the neutral chlorpromazine molecule. Our results indicate that the radical cation of chlorpromazine has a nonplanar structure similar to that of the radical cation of promazine. However, the chlorine atom at the 2 position in chlorpromazine appears to noticeably change the hfcc's and spin densities of the radical cation compared to the radical cation of promazine. This is possibly due to conjugation and/or through-bond interactions of the chlorine atom with the central-ring heterocycle.
机译：我们已经获得了异丙嗪自由基阳离子的共振拉曼光谱。我们还进行了密度泛函理论计算，以找到中性氯丙嗪分子及其自由基阳离子的基态电子的结构，超精细偶合常数（hfcc），自旋密度和振动频率。在氯丙嗪自由基阳离子的共振拉曼光谱和中性氯丙嗪分子的FT-拉曼光谱中，对所有观察到的谱带进行了初步的振动分配。我们的结果表明，氯丙嗪的自由基阳离子具有与丙嗪的自由基阳离子相似的非平面结构。但是，与氯丙嗪的自由基阳离子相比，氯丙嗪中2位的氯原子似乎会显着改变自由基阳离子的hfcc和自旋密度。这可能是由于氯原子与中心环杂环的共轭和/或键间相互作用。

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