| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1236082 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 8 Pages |
FT-Raman and/or FT-IR spectra of 3-amino-2-cyclohexen-1-one (ACyO) in solid state and/or in solvents of water and acetonitrile were obtained. Density functional theory calculations were done to help elucidate the vibrational band assignments. The A-band resonance Raman spectra of ACyO were acquired in water and acetonitrile solvents to examine the excited state structural dynamics and the state-mixing or curve-crossing tuned by solvents. A preliminary resonance Raman intensity analysis using the time-dependent wave-packet theory and simple model was done for ACyO in acetonitrile solvent. Resonance Raman spectroscopic probing of the excited state curve-crossing or state-mixing was proposed.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The vibrational assignments of 3-amino-2-cyclohexen-1-one were carried out. ► The Franck–Condon region structural dynamics were obtained. ► The absorption spectrum and absolute resonance Raman cross-sections were simulated. ► Modulation of Sπ/Sn vibronic coupling or curve crossing by solvents was studied.
