期刊
CHEMISTRY-AN ASIAN JOURNAL
卷 16, 期 1, 页码 56-63出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/asia.202001228
关键词
ab initio molecular dynamics (AIMD); cyclo([18])carbon; density functional theory (DFT); infrared (IR) spectrum; Raman spectrum
资金
- Natural Science Foundation of the Jiangsu Higher Education Institutions of China [18KJA180005]
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 show 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 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.
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