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Photophysical and Photochemical Properties of 4-Thiouracil: Time-Resolved IR Spectroscopy and DFT Studies
Zou, Xiaoran; Dai, Xiaojuan; Liu, Kunhui; Zhao, Hongmei; Song, Di; Su, Hongmei
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2014-06-05
DOI10.1021/jp501658a
Volume118Issue:22Pages:5864-5872
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordEXCITED-STATE DYNAMICS ; FLUORESCENCE UP-CONVERSION ; ULTRAFAST INTERNAL-CONVERSION ; TRANSFER RIBONUCLEIC-ACIDS ; PHOTO-CROSS-LINKING ; ESCHERICHIA-COLI ; CONICAL INTERSECTIONS ; NUCLEIC-ACIDS ; TRANSFER-RNA ; 4-THIOURIDINE
AbstractIntensified 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.
Language英语
WOS IDWOS:000337011400007
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145677
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, BNLMS, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
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.
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