Vibrational Spectra and Molecular Vibrational Behaviors of All‐Carboatomic Rings, cyclo[18]carbon and Its Analogues,Chemistry - An Asian Journal

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Vibrational Spectra and Molecular Vibrational Behaviors of All‐Carboatomic Rings, cyclo[18]carbon and Its Analogues
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2020-11-18 , DOI: 10.1002/asia.202001228
Zeyu Liu ₁ , Tian Lu ₂ , Qinxue Chen ₂

Affiliation

The vibrational spectra of cyclo[18]carbon and its analogues, cyclo[2n]carbon (n=3 to 15), were carefully simulated and characterized. The in‐plane C−C stretching vibrations shows strong rigidity, while out‐of‐plane motions seem to be extremely flexible. The solvation effect can enhance signal strengths of the vibrational spectra, but does not evidently change the shape of the spectral curves. The infrared and Raman spectra of cyclo[2n]carbons are quite sensitive to ring size in the range of n=3 to 7, while the size only modestly affects peak positions and strengths for larger rings. Molecular dynamic trajectories show that the fluctuation period of the skeleton of cyclo[18]carbon is basically constant at different temperatures, and they are all about 300 fs. With increase of simulation temperature, the ring distortion due to thermal motion is notable and becomes much stronger. However, neither ring breaking nor isomerization in cyclo[18]carbon is observed during the simulations untill 298.15 K.

中文翻译：

全碳原子环，环[18]碳及其类似物的振动光谱和分子振动行为

仔细模拟并表征了环[18]碳及其类似物环[2 n ]碳（n = 3至15）的振动光谱。平面C-C拉伸振动显示出很强的刚度，而平面外运动似乎非常灵活。溶剂化作用可以增强振动光谱的信号强度，但不会明显改变光谱曲线的形状。环[ 2n]的红外光谱和拉曼光谱]碳对n = 3到7范围内的环尺寸非常敏感，而尺寸仅适度影响较大环的峰位置和强度。分子动力学轨迹表明，环[18]碳骨架在不同温度下的波动周期基本恒定，均为300 fs左右。随着模拟温度的升高，由于热运动引起的环畸变会变得明显并且变得更强。但是，在模拟过程中直到298.15 K为止，都没有观察到环[18]碳的开环或异构化。

更新日期：2021-01-04

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