2-氨基吡啶二聚体中的激发态质子转移机理
详细信息 查看官网全文
- 英文论文题名：Theoretical studies on the proton transfer mechanism in 2-aminopyridine dimer
- 论文作者：于雪芳
- 英文论文作者：Xue-fang Yu ; School of Chemistry and Chemical Engineering ; Yantai University
- 年：2016
- 作者机构：烟台大学化学化工学院理论计算化学实验室;
- 论文关键词：激发态质子转移 ; 协同 ; 分步
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O633.5
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：112k
- 原文格式：D
- 会议级别：全国
摘要
激发态质子转移反应普遍存在于在化学和生物体系中~([1])。近年2-氨基吡啶二聚体中的激发态双质子转移机理受到人们的普遍关注,因为这一过程被认为和DNA碱基对变异有关。许多工作者对这一过程展开了研究,然而机理尚存争议~([2-3])。本文采用从头算CC2和LC-TDDFT方法,通过构建激发态反应势能曲线对2-氨基吡啶二聚体的激发态双质子转移机理及二聚体的荧光衰减机理进行了详细研究。
Proton transfer reactions play very important roles in physics, chemistry, and biology [1].Among them, excited-state double proton transfer(ESDPT) in 2-aminopyridine dimer has been receiving particularly much attention because this process can be taken as a model of the photo-induced mutation occurring in DNA base pairs.Many researchers focused on the double proton transfer mechanism, but it is still under debate [2-3].In this work, we study the mechanism of ESDPT in 2-aminopyridine dimer with long-range corrected time-dependent density functional theory(LC-TDDFT) method and second order approximate coupled-cluster(CC2) method.The potential energy curves of both the concerted double proton and the stepwise single proton transfer are constructed, and the decay paths are also discussed.
Proton transfer reactions play very important roles in physics, chemistry, and biology [1].Among them, excited-state double proton transfer(ESDPT) in 2-aminopyridine dimer has been receiving particularly much attention because this process can be taken as a model of the photo-induced mutation occurring in DNA base pairs.Many researchers focused on the double proton transfer mechanism, but it is still under debate [2-3].In this work, we study the mechanism of ESDPT in 2-aminopyridine dimer with long-range corrected time-dependent density functional theory(LC-TDDFT) method and second order approximate coupled-cluster(CC2) method.The potential energy curves of both the concerted double proton and the stepwise single proton transfer are constructed, and the decay paths are also discussed.
引文
[1]Hydrogen-Transfer Reactions;J.T.Hynes,J.P.Klinman;H.-H.Limbach and R.L.Schowen,Eds.;Wiley-VCH:Weinheim,2007.
[2]D.Varsano,R.Di Felice,M.A.L.Marques,and A.Rubio,J.Phys.Chem.B 110,7129(2006).
[3]Y.-J.Ai,F.Zhang,G.-L.Cui,Y.Luo,and W.-H.Fang,J.Chem.Phys.133,064302(2010).
[2]D.Varsano,R.Di Felice,M.A.L.Marques,and A.Rubio,J.Phys.Chem.B 110,7129(2006).
[3]Y.-J.Ai,F.Zhang,G.-L.Cui,Y.Luo,and W.-H.Fang,J.Chem.Phys.133,064302(2010).