Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
研究领域[WOS]:
Chemistry
; Physics
英文摘要:
Resonance Raman spectra including absolute Raman cross-section measurements and density functional theory (DFT) calculations were performed to study the A-band absorption of C5H5[WC equivalent to CPh]O-2. The three most intense Franck-Condon active modes, the nominal W=O stretch, C=C stretch and C equivalent toC stretch, show noticeable intensity in their overtones as well as their combination bands with each other, This is consistent with the changes in the HOMO-LUMO electron densities obtained from the DFT calculations. This suggests that the excited-state experiences significant structural changes simultaneously in the W=O, C=C and C equivalent toC groups and the charge transfer is delocalized in the electronic transition. (C) 2001 Elsevier Science B,V. All rights reserved.
1.Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China 3.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30043, Taiwan
Recommended Citation:
Cheng, YF,Phillips, DL,He, GZ,et al. Resonance Raman and density functional study of the A-band absorption of C5H5[WC equivalent to CPh]O-2[J]. CHEMICAL PHYSICS LETTERS,2001,338(4-6):308-316.
