DICP OpenIR
Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion
Zhao, Hongmei; Liu, Kunhui; Song, Di; Su, Hongmei
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2014-10-02
DOI10.1021/jp504944b
Volume118Issue:39Pages:9105-9112
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordELECTRONIC GROUND-STATE ; ORBIT MATRIX-ELEMENTS ; ENERGY GAP LAW ; RADIATIONLESS TRANSITIONS ; THYMINE DIMERIZATION ; REACTION-MECHANISM ; QUANTUM YIELDS ; EXCITED-STATE ; TRIPLET-STATE ; UV
AbstractThe potential energy profiles toward formation of cyclobutane pyrimidine dimers CPD and the physical quenching after UV excitation were explored for the dinucleotide thymine dinucleoside monophosphate (TpT) using density functional theory (omega B97XD) and the time-dependent density functional theory (TD-omega B97XD). The omega B97XD functional that includes empirical dispersion correction is shown to be an appropriate method to obtain rational results for the current large reaction system of TpT. Photophysical quenching is shown to be predominant over the photochemical CPD formation. Following the initial excitation to the (1)pi pi* state, the underlying dark (1)n pi* state bifurcates the excited population to the prevailing IC to S-0 and the small ISC to the long-lived triplet state T-1 via T-4 ((3)pi pi*) state that has negligible energy gap with (1)n pi* state. Even for the reactive T1 state, two physical quenching pathways resulting in the conversion back to ground-state reactant via the T-1/S-0 crossing points are newly located, which are in strong competition with CPD formation. These results provide rationale for the recently observed nanosecond triplet decay rates in the single-stranded (dT)(18) and inefficiency of deleterious CPD formation, which allow for a deeper understanding of DNA photostability.
Language英语
WOS IDWOS:000342651200025
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145582
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Hongmei,Liu, Kunhui,Song, Di,et al. Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9105-9112.
APA Zhao, Hongmei,Liu, Kunhui,Song, Di,&Su, Hongmei.(2014).Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9105-9112.
MLA Zhao, Hongmei,et al."Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9105-9112.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhao, Hongmei]'s Articles
[Liu, Kunhui]'s Articles
[Song, Di]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhao, Hongmei]'s Articles
[Liu, Kunhui]'s Articles
[Song, Di]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhao, Hongmei]'s Articles
[Liu, Kunhui]'s Articles
[Song, Di]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.