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题名: Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies
作者: Zou, Xiaoran1;  Dai, Xiaojuan1;  Liu, Kunhui1;  Zhao, Hongmei1;  Song, Di1;  Su, Hongmei1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2014-06-05
DOI: 10.1021/jp501658a
卷: 118, 期:22, 页:5864-5872
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: EXCITED-STATE DYNAMICS ;  FLUORESCENCE UP-CONVERSION ;  ULTRAFAST INTERNAL-CONVERSION ;  TRANSFER RIBONUCLEIC-ACIDS ;  PHOTO-CROSS-LINKING ;  ESCHERICHIA-COLI ;  CONICAL INTERSECTIONS ;  NUCLEIC-ACIDS ;  TRANSFER-RNA ;  4-THIOURIDINE
语种: 英语
WOS记录号: WOS:000337011400007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145677
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
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.
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