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.
Department of Chemistry and Key Lab. of Advanced Textiles Material and Manufacture Technology, MOE, Zhejiang Sci-Tech University, Hangzhou, PR China.
Xiao-Xian
XX
Sui
Lei
L
Li
Yanying
Y
Zhao
Hui-Gang
HG
Wang
Ke-Mei
KM
Pei
Xuming
X
Zheng
D000097:Acetonitriles / Q000737:chemistry; D000588:Amines / Q000737:chemistry*; D003512:Cyclohexanones / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014867:Water / Q000737:chemistry
D000097:Acetonitriles; D000588:Amines; D003512:Cyclohexanones; D014867:Water; C028215:2-cyclohexen-1-one; C032159:acetonitrile