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

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.

Photodecay dynamics of octaethylporphine in the condensed phase explored via resonance Raman spectroscopy and density functional theory calculation

“…The methods and experimental apparatus used for the resonance Raman experiments have been described elsewhere [21][22][23], so only a short account will be given here. The harmonics of a nanosecond Nd:YAG laser and their hydrogen Raman shifted laser lines were used to generate the 368.9, 397.9 and 416 nm excitation wavelengths employed in the resonance Raman experiments.…”

Spectroscopic (FTIR, FT-Raman, NMR and UV) and molecular structure investigations of 1,5-diphenylpenta-1,4-dien-3-one: A combined experimental and theoretical study

“…Recently, excited-state structural dynamics and vibronic coupling of 1,3-dithiole-2-thione has studied by Wang et al [14] using resonance Raman spectroscopy and density functional theory calculation study. The excited state structural dynamics of tetra(4-aminophenyl)porphine in the condensed phase has also studied by Wang et al [15] using resonance Raman Spectroscopy and Density Functional Theory Calculation Study.…”

Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

“…The electronic excited state structures, [1][2][3][4][5] decay dynamics [6][7][8][9] and solvent effects [10][11][12][13][14][15] have been reported. The relaxation of the second excited singlet states S 2 (pp*) was governed by a solvent-dependent non-radiative process.…”

“…Resonance Raman spectroscopy in conjunction with density functional theory calculations has been demonstrated to be a powerful tool to obtain above information. [16,[33][34][35][36] To better understand the excited state behaviors of the five-member aromatic heterocyclic derivatives of thiourea, we reported in this paper, the excited state structural dynamics of MMI in different solvents by using the resonance Raman spectroscopy. The vibrational assignments were done, and the structural dynamics of MMI was obtained.…”