Investigation of the Short-Time Photodissociation Dynamics of Furfural in S2 State by Resonance Raman and Quantum Chemistry Calculations

• 作者: Kemei Pei Lei Chen Yueben Dong
• 来源期刊: 计算机、材料和连续体(英文)
• 学科: 化学
• 关键词: FURFURAL RESONANCE RAMAN quantum CHEMISTRY calculation EXCITED STATE structural dynamics
• 年，卷（期）: 2018,（4）
• 页码范围: 189-200
• 页数: 12页
• 分类号: O65

摘要

Raman(resonance Raman,FT-Raman),IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S2 state.The resonance Raman(RR)spectra indicate that the photorelaxation dynamics for the S0→S2 excited state is predominantly along nine motions:C=O stretchν5(1667 cm-1),ring C=C antisymmetric stretchν6(1570 cm-1),ring C=C symmetric stretchν7(1472 cm-1),C2-O6-C5 symmetric stretch/C1-H8 rock in planeν8(1389 cm-1),C3-C4 stretch/C1-H8 rock in planeν9(1370 cm-1),C5-O6 stretch in planeν12(1154 cm-1),ring breathν13(1077 cm-1),C3-C4 stretchν14(1020 cm-1),C3-C2-O6 symmetric stretchν16(928 cm-1).Stable structures of S0,S1,S2,T1 and T2 states with Cs point group were optimized at CASSCF method in Franck-Condon region there are S2/S1 conical intersection was found by state average method and RR spectra.