Resonance Raman and density functional study of the excited state structural dynamics of 3-amino-2-cyclohexen-1-one in water and acetonitrile solvents

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.

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► 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.