Double-Ionization damage to guanine nucleotide

被引：0
|
作者：
Chen, Xuanning [1 ]
Zhang, Yan [1 ]
Yin, Shuhui [1 ]
Che, Li [1 ]
Cao, Yumeng [1 ]
Mu, Jingming [1 ]
Yang, Songqiu [2 ]
机构：
[1] Dalian Maritime Univ, Sch Sci, Linghai Rd 1, Dalian 116026, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2024年 / 842卷
基金：
中国国家自然科学基金;
关键词：
Guanine nucleotide; Double ionization; DNA damage; Glycosidic bond; DFT; DNA-DAMAGE; OXIDATION; PHOTOIONIZATION; ENERGIES; ADENINE; MODEL; BASES;
D O I：
10.1016/j.cplett.2024.141210
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Computations were carried out to investigate the mechanism of double-ionization damage for deoxyguanosine nucleotide. The results reveal that the polarization of the water environment reduces double-ionization energies and facilitates the hole transfer. Double ionization in solutions is independent of the counterion. The environment screens the contribution of the phosphate group. After double ionization, cleavage of the C-N glycosidic bond is a barrierless process in the gas phase. The barrier height of bond break is similar to 4.0 kcal/mol in solutions. The C-N scission could be a potential damaged pathway. The counterion has a minor effect on the bond rupture.
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页数：5
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