TY  - EJOU
AU  - Pei, Kemei  
AU  - Dong, Yueben  
AU  - Chen, Lei  

TI  - Investigation of the Short-Time Photodissociation Dynamics of Furfural in S<sub>2</sub> State by Resonance Raman and Quantum Chemistry Calculations
T2  - Computers, Materials \& Continua

PY  - 2018
VL  - 55
IS  - 1
SN  - 1546-2226

AB  - Raman (resonance Raman, FT-Raman), IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S<sub>2</sub>  state. The resonance Raman(RR) spectra indicate that the photorelaxation dynamics for the S<sub>0</sub>→S<sub>2</sub> excited state is predominantly along nine motions: C=O stretch ν<sub>5</sub> (1667 cm<sup>-1</sup>), ring C=C antisymmetric stretch ν<sub>6</sub> (1570 cm<sup>-1</sup>), ring C=C symmetric stretch ν<sub>7</sub> (1472 cm<sup>-1</sup>), C2-O6-C5 symmetric stretch/C1-H8 rock in plane ν<sub>8</sub> (1389 cm<sup>-1</sup>), C3-C4 stretch/ C1-H8 rock in plane ν<sub>9</sub> (1370 cm<sup>-1</sup>), C5-O6 stretch in plane ν<sub>12</sub> (1154 cm<sup>-1</sup>), ring breath ν<sub>13</sub> (1077 cm<sup>-1</sup>), C3-C4 stretch ν<sub>14</sub> (1020 cm<sup>-1</sup>), C3-C2-O6 symmetric stretch ν<sub>16</sub> (928 cm<sup>-1</sup> ). Stable structures of S<sub>0</sub>, S<sub>1</sub>, S<sub>2</sub>, T<sub>1</sub> and T<sub>2</sub> states with Cs point group were optimized at CASSCF method in Franck-Condon region there are S<sub>2</sub>/S<sub>1</sub> conical intersection was found by state average method and RR spectra.
KW  - Furfural
KW  -  resonance Raman
KW  -  quantum chemistry calculation
KW  -  excited state structural dynamics

DO  - 10.3970/cmc.2018.055.189