Open Access

ARTICLE

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

Kemei Pei^1,*, Yueben Dong¹, Lei Chen¹

1 Department of Chemistry, Zhejiang Science Techology University, Hangzhou 310018, China.

* Corresponding author: Kemei Pei. Email: .

Computers, Materials & Continua 2018, 55(1), 189-200. https://doi.org/10.3970/cmc.2018.055.189

Abstract

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 stretch ν₅ (1667 cm^-1), ring C=C antisymmetric stretch ν₆ (1570 cm^-1), ring C=C symmetric stretch ν₇ (1472 cm^-1), C2-O6-C5 symmetric stretch/C1-H8 rock in plane ν₈ (1389 cm^-1), C3-C4 stretch/ C1-H8 rock in plane ν₉ (1370 cm^-1), C5-O6 stretch in plane ν₁₂ (1154 cm^-1), ring breath ν₁₃ (1077 cm^-1), C3-C4 stretch ν₁₄ (1020 cm^-1), C3-C2-O6 symmetric stretch ν₁₆ (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.

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