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Ionization and Electron Attachment for Nucleobases in Water

文献类型：期刊论文

作者Xie, Peng1; Zhang, Yan2,3; Yang, Songqiu3; Han, Keli3
刊名JOURNAL OF PHYSICAL CHEMISTRY B
出版日期2019-02-14
卷号123期号:6页码:1237-1247
ISSN号1520-6106
DOI10.1021/acs.jpcb.8b09435
通讯作者Zhang, Yan(zhangyanhg@dicp.ac.cn) ; Han, Keli(klhan@dicp.ac.cn)
英文摘要We used a combined quantum mechanical/mechanical molecular (QM/MM) method to investigate ionization and electron attachment for nucleobases in water. We first explored the snapshot number and QM-region size to get converged results. The computations of 20 snapshots can get converged physical quantities and converged QM regions contain about 100 atoms. We computed the vertical ionization energies (VIEs), adiabatic ionization energies, vertical electron affinities, adiabatic electron affinities, and vertical detachment energies of five bases in the explicit aqueous solvent. The computational VIEs of cytosine and thymine agree well with the experimental values in aqueous solutions. The results of the five physical quantities indicate that the QM-region polarization by bulk water evidently affects the ionization and electron attachment. Holes or excess electrons do not entirely localize on nucleobases in the ionization and electron attachment. The QM-region polarization and the movements of the QM atoms induce a drastic decrease (similar to 2.1 eV for cation and similar to 2.9 eV for anion) of the cationic and anionic energies in structural relaxations. The potential energy surfaces of the cation and anion would become very steep near the equilibrium structure.
WOS关键词MOLECULAR-ORBITAL METHODS ; GAUSSIAN-TYPE BASIS ; NUCLEIC-ACID BASES ; GAS-PHASE ; AB-INITIO ; THEORETICAL DETERMINATION ; IONIZING-RADIATION ; SOLVATED ELECTRONS ; QM/MM SIMULATIONS ; REDOX POTENTIALS
资助项目National Natural Science Foundation of China[21773226] ; National Natural Science Foundation of China[21403225]
WOS研究方向Chemistry
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000459223800003
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166008]  
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
通讯作者Zhang, Yan; Han, Keli
作者单位1.Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China
2.Shandong Univ, Inst Mol Sci & Engn, Binhai Rd 72, Qingdao 266237, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Xie, Peng,Zhang, Yan,Yang, Songqiu,et al. Ionization and Electron Attachment for Nucleobases in Water[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2019,123(6):1237-1247.
APA Xie, Peng,Zhang, Yan,Yang, Songqiu,&Han, Keli.(2019).Ionization and Electron Attachment for Nucleobases in Water.JOURNAL OF PHYSICAL CHEMISTRY B,123(6),1237-1247.
MLA Xie, Peng,et al."Ionization and Electron Attachment for Nucleobases in Water".JOURNAL OF PHYSICAL CHEMISTRY B 123.6(2019):1237-1247.

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来源：大连化学物理研究所

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