Excited-state structural dynamics and vibronic coupling of 1,3-dithiole-2-thione—resonance Raman spectroscopy and density functional theory calculation study

✍ Scribed by Huigang Wang; Bo Liu; Junmin Wan; Jun Xu; Xuming Zheng

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 221 KB
• Volume: 40
• Category: Article
• ISSN: 0377-0486
• DOI: 10.1002/jrs.2216

✦ Synopsis

Abstract

1,3‐Dithiole‐2‐thione (DTT) was synthesized and characterized using NMR, FT‐Raman, FT‐IR, UV spectroscopies. Resonance Raman spectra (RRs) were obtained with 341.5, 354.7 and 368.9 nm excitation wavelengths and density functional calculations were done to elucidate the electronic transitions and the RRs of DTT in cyclohexane solution. The RRs indicate that the Franck‐Condon region photodynamics is predominantly along the CS stretch+ H‐CC‐H scissor υ~4~, accompanied by the H‐CC‐H scissor υ~3~, S‐C‐S symmetric stretch υ~6~, CC stretch υ~2~, and overtone of the non‐totally symmetric SC‐S2 out‐of‐plane deformation 2υ~11~. The excited‐state dynamics and the force constant of CS stretch calculated by the RRs were discussed. Copyright © 2009 John Wiley & Sons, Ltd.