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Theoretical Simulation of the Vibrationally Resolved UV Absorption Spectrum of Acryloyl Fluoride
Author(s) -
Cheng Yuanyuan,
Liu Yajun
Publication year - 2017
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201600731
Subject(s) - chemistry , absorption spectroscopy , absorption (acoustics) , spectral line , fluoride , gaussian , computational chemistry , molecular physics , optics , quantum mechanics , inorganic chemistry , physics
Acryloyl fluoride is an ideal molecule for investigating the phenomenon of hindered internal rotation. In concert with recently acquired high‐resolution UV absorption spectrum of acryloyl fluoride, in this study, the absorption spectra of the s‐trans and s‐cis isomers of acryloyl fluoride were theoretically simulated. The simulated spectra were convoluted by a Gaussian function with displacement, distortion, Franck‐Condon, Herzberg‐Teller, and Duschinsky effects in the framework of the time‐independent model. The statistical vibronic transition analysis reveals the unity of the spectrum transition property, the relevant normal modes, and the primary geometrical variations, enriching the understanding of the experimental observation. The discrepancy between the theoretical and experimental spectra was interpreted clearly.