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

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

doi:10.1016/S0009-2614(01)00292-5

Author(s)

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

Detail(s)

Original language	English
Pages (from-to)	308-316
Journal / Publication	Chemical Physics Letters
Volume	338
Issue number	4-6
Publication status	Published - 27 Apr 2001
Externally published	Yes

Link(s)

DOI	DOI https://doi.org/10.1016/S0009-2614(01)00292-5 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-0006260967&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(99aa994c-729d-4042-bdc2-60c713ad6368).html

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)

[ RIS ] [ BibTeX ]

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 journal › peer-review

Cheng, YF, Phillips, DL, He, GZ, Che, C-M & Chi, Y 2001, 'Resonance Raman and density functional study of the A-band absorption of C₅H₅[WC≡CPh]O₂', Chemical Physics Letters, vol. 338, no. 4-6, pp. 308-316. https://doi.org/10.1016/S0009-2614(01)00292-5

Cheng, Y. F., Phillips, D. L., He, G. Z., Che, C-M., & Chi, Y. (2001). Resonance Raman and density functional study of the A-band absorption of C₅H₅[WC≡CPh]O₂. Chemical Physics Letters, 338(4-6), 308-316. https://doi.org/10.1016/S0009-2614(01)00292-5

Cheng YF, Phillips DL, He GZ, Che C-M, Chi Y. Resonance Raman and density functional study of the A-band absorption of C₅H₅[WC≡CPh]O₂. Chemical Physics Letters. 2001 Apr 27;338(4-6):308-316. https://doi.org/10.1016/S0009-2614(01)00292-5

Cheng, Yung Fong ; Phillips, David Lee ; He, Guo Zhong ; Che, Chi-Ming ; Chi, Yun. / Resonance Raman and density functional study of the A-band absorption of C₅H₅[WC≡CPh]O₂. In: Chemical Physics Letters. 2001 ; Vol. 338, No. 4-6. pp. 308-316.