Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies
文献类型：期刊论文
| 作者 | Zou, Xiaoran; Dai, Xiaojuan; Liu, Kunhui; Zhao, Hongmei; Song, Di; Su, Hongmei |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2014-06-05 |
| 卷号 | 118期号:22页码:5864-5872 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp501658a |
| 英文摘要 | Intensified research interests are posed with the thionudeobase 4-thiouracil (4-TU), due to its important biological function as site-specific photoprobe to detect RNA structures and nucleic acid-nucleic acid contacts. By means of time-resolved IR spectroscopy and density functional theory (DFT) studies, we have examined the unique photophysical and photochemical properties of 4-TU. It is shown that 4-TU absorbs UVA light and results in the triplet formation with a high quantum yield (0.9). Under N-2-saturated anaerobic conditions, the reactive triplet undergoes mainly cross-linking, leading to the (5-4)/(6-4) pyrimidine-pyrimidone product. In the presence of O-2 under aerobic conditions, the triplet 4-TU acts as an energy donor to produce singlet oxygen O-1(2) by triplet-triplet energy transfer. The highly reactive oxygen species O-1(2) then reacts readily with 4-TU, leading to the products of uracil (U) with a yield of 0.2 and uracil-6-sulfonate (U-SO3) that is fluorescent at similar to 390 nm. The product formation pathways and product distribution are well rationalized by the joint B3LYP/6-311+G(d,p) calculations. From dynamics and mechanistic point of views, these results enable a further understanding for 4-TU acting as reactive precursors for photochemical reactions relevant to O-1(2), which has profound implications for photo cross-linking, DNA photodamage, as well as photodynamic therapy studies. |
| 语种 | 英语 |
| WOS记录号 | WOS:000337011400007 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51759]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Su, Hongmei |
| 作者单位 | Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zou, Xiaoran,Dai, Xiaojuan,Liu, Kunhui,et al. Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(22):5864-5872. |
| APA | Zou, Xiaoran,Dai, Xiaojuan,Liu, Kunhui,Zhao, Hongmei,Song, Di,&Su, Hongmei.(2014).Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies.JOURNAL OF PHYSICAL CHEMISTRY B,118(22),5864-5872. |
| MLA | Zou, Xiaoran,et al."Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies".JOURNAL OF PHYSICAL CHEMISTRY B 118.22(2014):5864-5872. |
入库方式： OAI收割
来源：化学研究所
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