Table of Content

Open Access

ARTICLE

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

Kemei Pei1,*, Yueben Dong1, Lei Chen1
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.

Keywords

Furfural, resonance Raman, quantum chemistry calculation, excited state structural dynamics.

Cite This Article

K. . Pei, Y. . Dong and L. . Chen, "Investigation of the short-time photodissociation dynamics of furfural in s2 state by resonance raman and quantum chemistry calculations," Computers, Materials & Continua, vol. 55, no.1, pp. 189–200, 2018.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
  • 1285

    View

  • 1202

    Download

  • 0

    Like

Share Link

WeChat scan