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Vibrational Spectra and Molecular Vibrational Behaviors of All‐Carboatomic Rings, cyclo[18]carbon and Its Analogues
Author(s) -
Liu Zeyu,
Lu Tian,
Chen Qinxue
Publication year - 2021
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.202001228
Subject(s) - isomerization , raman spectroscopy , spectral line , ring size , ring (chemistry) , carbon fibers , infrared , chemistry , rigidity (electromagnetism) , solvation , infrared spectroscopy , molecular physics , molecular vibration , molecular dynamics , materials science , molecule , crystallography , analytical chemistry (journal) , computational chemistry , organic chemistry , physics , optics , astronomy , composite number , composite material , catalysis
The vibrational spectra of cyclo[18]carbon and its analogues, cyclo[2 n ]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[2 n ]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.