Excess-Electron Attachment and Ionization of Aqueous Uridine Monophosphate Anion

作     者：Yan Zhang Xuan-ning Chen Shu-hui Yin Song-qiu Yang 张岩;陈宣凝;尹淑慧;羊送球

作者机构：School of ScienceDalian Maritime UniversityDalian 116026China State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of ScienceDalian 116023China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2022年第35卷第2期

页      面：375-382,I0003页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(No.22173014,No.21773226,and No.21873100) Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in Dalian Institute of Chemical Physics,Chinese Academy of Sciences 

主　　题：Quantum mechanics/classical mechanics Aqueous uridine monophosphate anion Excess-electron attachment Ionization 

摘      要：We applied quantum mechanics/classical mechanics simulations to study excess-electron attachment and ionization of uridine monophosphate anion(d UMP-)in explicit aqueous *** calculated vertical electron affinities(VEAs),adiabatic electron affinities(AEAs),vertical detachment energies(VDEs),vertical ionization energies(VIEs),and adiabatic ionization energies(AIEs)of the 40 structures obtained from molecular dynamic *** excess-electron and hole distributions were analyzed in electron attachment and ionization of aqueous d UMP^(-).The converged mean VEA(-0.31 e V)and AEA(2.13 e V)suggest that excess-electron can easily attach to d UMP^(-).The mean vertical(-0.50 e)and adiabatic(-0.62 e)excess-electron on uracil reveal that main excesselectrons are localized on nucleobases at the most *** distributions at several special snapshots demonstrate the excess-electron delocalization over nucleobases/ribose or ribose/phosphate group after the structural relaxations of d UMP^(2-)*** VDE value(2.78 e V)indicates that d UMP2-dianion could be very ***,the mean VIE is 8.13 eV which is in agreement with the previous calculation using solvation *** hole distributions on uracil suggest that the nucleobases are easily ionized after the irradiation of high-energy *** vertical ionizations,the holes would be delocalized over uracil and ribose at several *** the adiabatic hole distributions,it can be found that electrons on phosphate group and holes on nucleobases can be transferred to ribose at the special snapshots in the structural relaxation of neutral species.