Benchmarking the Electron Affinity of Uracil

doi:10.1021/ct400958d

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	Benchmarking the Electron Affinity of Uracil
	Gu, Jiande1 ; Xie, Yaoming 2; Schaefer, Henry F.2
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2014-02
卷号	10 期号:2 页码:609-612
ISSN号	1549-9618
DOI	10.1021/ct400958d
文献子类	Article
英文摘要	The Weizmann Bruecker doubles composite method W1BD has been applied in a benchmark study of electron attachment to the nucleobase uracil. The largest computations involved the BD method with a basis set of 760 contracted Gaussian functions, namely augh-cc-pVQZ+2df. The predictions demonstrate that the adiabatic electron affinity (AEA) of uracil is definitely positive. The most relable value for the AEA of uracil should be 0.024 +/- 0.013 eV. Other high level methods such as CASPT2 and G4 theory also predict the AEA of uracil with reasonable accuracy. Both the Hartree-Fock and MP2 approaches severely underestimate the AEA. The latter two methods are not recommended for the study of electron attachment to the DNA/RNA bases. On the other hand, some commonly used Density functional theory approaches, especially, M06-2X, are promising candidates for the study of electron-DNA/RNA interactions.
资助项目	U.S. National Science Foundation[CHE-1054286]
WOS关键词	LOW-ENERGY ELECTRONS ; INTERMOLECULAR PROTON-TRANSFER ; NUCLEIC-ACID BASES ; INDUCED DNA-DAMAGE ; EXCESS ELECTRON ; PHOTOELECTRON-SPECTROSCOPY ; VALENCE ANIONS ; REDUCTION POTENTIALS ; RADIATION-DAMAGE ; STRAND BREAKS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000331342400014
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277205]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Gu, Jiande
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China; 2.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
推荐引用方式 GB/T 7714	Gu, Jiande,Xie, Yaoming,Schaefer, Henry F.. Benchmarking the Electron Affinity of Uracil[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2014,10(2):609-612.
APA	Gu, Jiande,Xie, Yaoming,&Schaefer, Henry F..(2014).Benchmarking the Electron Affinity of Uracil.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,10(2),609-612.
MLA	Gu, Jiande,et al."Benchmarking the Electron Affinity of Uracil".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10.2(2014):609-612.