Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion

	Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion
	Zhao, Hongmei; Liu, Kunhui; Song, Di; Su, Hongmei
刊名	journal of physical chemistry a
	2014-10-02
卷号	118 期号:39 页码:9105-9112
英文摘要	the 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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	electronic ground-state ; orbit matrix-elements ; energy gap law ; radiationless transitions ; thymine dimerization ; reaction-mechanism ; quantum yields ; excited-state ; triplet-state ; uv
收录类别	SCI
语种	英语
WOS记录号	WOS:000342651200025
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145582]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
推荐引用方式 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.