Resonance Raman and density functional study of the A-band absorption of C5H5[WC≡CPh]O2

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Yung Fong Cheng
  • David Lee Phillips
  • Guo Zhong He
  • Chi-Ming Che
  • Yun Chi

Detail(s)

Original languageEnglish
Pages (from-to)308-316
Journal / PublicationChemical Physics Letters
Volume338
Issue number4-6
Publication statusPublished - 27 Apr 2001
Externally publishedYes

Abstract

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≡CPh]O2. The three most intense Franck-Condon active modes, the nominal W=O stretch, C=C stretch and C≡C 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≡C groups and the charge transfer is delocalized in the electronic transition.

Citation Format(s)

Resonance Raman and density functional study of the A-band absorption of C5H5[WC≡CPh]O2. / Cheng, Yung Fong; Phillips, David Lee; He, Guo Zhong; Che, Chi-Ming; Chi, Yun.

In: Chemical Physics Letters, Vol. 338, No. 4-6, 27.04.2001, p. 308-316.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review