Citation: HAO Hai-Yan, LIU Zhen, ZU Li-Li. Laser-Induced Fluorescence Spectra of the Photolyzed Products of C₂H₅SSC₂H₅ by 266 nm Laser[J]. Acta Physico-Chimica Sinica, ;2015, 31(11): 2029-2035. doi: 10.3866/PKU.WHXB201509231 shu

Laser-Induced Fluorescence Spectra of the Photolyzed Products of C₂H₅SSC₂H₅ by 266 nm Laser

1.
Key Laboratory of Theoretical and Computational Photochemistry of the Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China

Corresponding author: ZU Li-Li,
Received Date: 20 July 2015
Available Online: 22 September 2015
Fund Project: 国家自然科学基金(21373033, 21173024)资助项目 (21373033, 21173024)

Organic sulfides are an atmospheric pollutant that photolyze in the atmosphere, causing additional pollution. The S―S bond exists not only in organic sulfides but also in some proteins such as L-cystine, and this bond is crucial to the bioactivity of this protein. In this work, we studied C₂H₅SSC₂H₅ photolysis at 266 nm, which is the quadruplicated frequency of the common Nd:YAG laser. The laser-induced fluorescence (LIF) spectra detected the photolyzed products, C₂H₅S radical. Our results show that the C₂H₅S radical was mainly created by dissociation of the S―S bond in C₂H₅SSC₂H₅. We determined the potential energy curves of the S―S, C―S, and C―C bonds in C₂H₅SSC₂H₅ at the B3LYP/6-311++G(d,p) level, finding that photolysis at 266 nm caused the S―S and C―S bonds of C₂H₅SSC₂H₅ to dissociate at the ground ???2029-1??? state. Nevertheless, photolysis at 266 nm did not photolyze the C―C bond of C₂H₅SSC₂H₅. By optimizing the C_s geometry of the C₂H₅S radical at the ???2029-1??? state and the ???2029-2??? state, we determined the ???2029-2???-???2029-1??? adiabatic transition energy at the CASSCF/6-311++G(d,p) level, and then studied the LIF spectra of the C₂H₅S radical. The main pathway is dissociation of the S―S bond of C₂H₅SSC₂H₅, though the C―S bond in a few C₂H₅SSC₂H₅ molecules did dissociate.
- C₂H₅S radical,
- 266 nm photolysis,
- S―S bond dissociation,
- Adiabatic transition energy,
- LIF spectrum
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沈阳化工大学材料科学与工程学院沈阳 110142

Laser-Induced Fluorescence Spectra of the Photolyzed Products of C2H5SSC2H5 by 266 nm Laser

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通讯作者: 陈斌, bchen63@163.com

Laser-Induced Fluorescence Spectra of the Photolyzed Products of C₂H₅SSC₂H₅ by 266 nm Laser