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Resonance Raman spectroscopy and theoretical study on the photodissociation dynamics of formanilide in S 3 state
Author(s) -
Pei Kemei,
Li Fanglong,
Dong Xiaohui,
Zheng Xuming
Publication year - 2011
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2805
Subject(s) - chemistry , raman spectroscopy , resonance (particle physics) , ring (chemistry) , resonance raman spectroscopy , excited state , photodissociation , spectroscopy , spectral line , photochemistry , atomic physics , physics , optics , quantum mechanics , organic chemistry , astronomy
Resonance Raman spectra were obtained for formanilide (FA) in acetonitrile solution with 239.5‐ and 245.9‐nm excitation wavelengths in resonance with the S 3 state, and density functional theory (DFT) was used to elucidate the electronic transitions and resonance Raman spectra of FA. The spectra indicate that, in the Franck–Condon region, photodissociation dynamics has a multidimensional character with the motions mainly along the CO stretching υ 8 , the ring CC stretch υ 9 , the NH wag and ring CCH in‐plane bend υ 11 , the NH wag and ring CCH in‐plane bend υ 12 , ring CC stretch and ring CCH in‐plane bend υ 16 , the NH wag and ring CCH in‐plane bend υ 17 , the ring CCH in‐plane bend υ 18 , and the ring trigonal bend υ 24 . The excited‐state dynamics of the S 3 state is discussed, and the results are compared with those previously reported for benzamide (BA) to examine the N‐ or C‐terminal‐substituted aromatic effect of the peptide bond. Copyright © 2010 John Wiley & Sons, Ltd.