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- W1971785332 abstract "Resonance Raman spectra were obtained for 2-hydroxybenzaldehyde (OHBA) in cyclohexane solution with excitation wavelengths in resonance with the first charge-transfer/proton-transfer (CT/PT) band absorption. These spectra indicate that the Franck−Condon region photodissociation dynamics have multidimensional character with motion predominantly along the nominal CCH in-plane bend + ring deformation modes (ν9, ν10, ν14, ν16, ν18, ν19, ν20, ν26, ν30, ν31, and ν35) accompanied by a smaller amount of motion along the nominal CO stretch mode (ν7), the nominal CC−C(O) in-plane bend modes (ν33 and ν37), and the nominal ring C−O−H in-plane bend modes (ν9 and ν14). A preliminary resonance Raman intensity analysis was done, and these results for the OHBA molecule were compared to results previously reported for the 2-hydroxyacetophenone (OHAP) molecule. Several proton-transfer tautomers in the ground and excited states were predicted from the results of B3LYP/cc-PVTZ, UB3LYP/cc-PVTZ, and CASSCF/cc-PVDZ level of theory computations. The differences and similarities between the CT/PT band resonance Raman spectra and the vibrational reorganizational energies for the OHBA molecule relative to those for the OHAP molecule are briefly discussed." @default.
- W1971785332 created "2016-06-24" @default.
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- W1971785332 date "2007-11-22" @default.
- W1971785332 modified "2023-10-16" @default.
- W1971785332 title "Resonance Raman Intensity Analysis of the Excited-State Proton-Transfer Dynamics of 2-Hydroxybenzaldehyde in the Charge-Transfer/Proton-Transfer Absorption Band" @default.
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- W1971785332 doi "https://doi.org/10.1021/jp0750506" @default.
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