Ionization and Electron Attachment for Nucleobases in Water

doi:10.1021/acs.jpcb.8b09435

	Ionization and Electron Attachment for Nucleobases in Water
	Xie, Peng 1; Zhang, Yan 2,3; Yang, Songqiu 3; Han, Keli 3
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2019-02-14
卷号	123 期号:6 页码:1237-1247
ISSN号	1520-6106
DOI	10.1021/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.
资助项目	National Natural Science Foundation of China[21773226] ; National Natural Science Foundation of China[21403225]
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
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
内容类型	期刊论文
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.