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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Azonine, a 'Nearly' Forgotten Aromatic Molecule
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Azonine, a 'Nearly' Forgotten Aromatic Molecule

机译：Azonine，“几乎”被遗忘的芳香分子

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摘要

The theoretical study of azonine (C_8NH_9) and its N-substituted derivatives presents a new view on the azonine chemistry. Azonine is characterized as a molecule with very specific aromatic properties: interaction with surrounding H_2O molecules and alkali ions and substitution of the N-H hydrogen distorts the planarity of the ring. This distortion is such that the aromaticity remains. N-Methylazonine is characterized as nonplanar and the global minimum structures of the alkali salts have the metal residing on top of the distorted ring (cation-π interaction). These findings explain the experimentally known ~1H NMR spectra, UV-vis spectra, and thermal stability studies. The study also includes the reaction paths from azonine to cis- and trans-8,9-dihydroindole, and suggests that the trans isomer could be formed by proper kinetic control. The vibrational spectrum of azonines, analyzed with the potential energy distribution approach, is presented for the first time.
机译：偶氮（C_8NH_9）及其N-取代衍生物的理论研究为偶氮化学提供了新的视角。氮丙氨酸的特征是具有非常特殊的芳香性质的分子：与周围的H_2O分子和碱金属离子的相互作用以及N-H氢的取代会扭曲环的平面性。这种变形使得保留芳香性。 N-甲基氮丙氨酸的特征是非平面的，碱金属盐的整体最小结构的金属位于扭曲环的顶部（阳离子-π相互作用）。这些发现解释了实验上已知的〜1H NMR光谱，UV-vis光谱和热稳定性研究。该研究还包括了从偶氮碱到顺式和反式-8,9-二氢吲哚的反应路径，并表明反式异构体可以通过适当的动力学控制来形成。首次提出了用势能分布法分析的偶氮的振动光谱。

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