Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand  

作　　者：Zhengran Wang Qiao Zhou Bifa Cao Bo Li Lixia Zhu Xinglei Zhang Hang Yin Ying Shi 王正然;周悄;曹必发;栗博;朱丽霞;张星蕾;尹航;石英(Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China)

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2022年第4期715-720,共6页中国物理B（英文版）

基　　金：Project supported by the National Basic Research Program of China(Grant No.2019YFA0307701);the National Natural Science Foundation of China(Grant No.11874180);the Young and Middle-aged Scientific and Technological Innovation leaders and Team Projects in Jilin Province,China(Grant No.20200301020RQ)。

摘　　要：Excited-state double proton transfer(ESDPT)in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol(HYDRAVH_(2))ligand was studied by the density functional theory and time-dependent density functional theory method.The analysis of frontier molecular orbitals,infrared spectra,and non-covalent interactions have crossvalidated that the asymmetric structure has an influence on the proton transfer,which makes the proton transfer ability of the two hydrogen protons different.The potential energy surfaces in both S_(0)and S_1 states were scanned with varying O-H bond lengths.The results of potential energy surface analysis adequately proved that the HYDRAVH_(2)can undergo the ESDPT process in the S_1 state and the double proton transfer process is a stepwise proton transfer mechanism.Our work can pave the way towards the design and synthesis of new molecules.

关 键 词：DFT/TDDFT schiff base ligand excited state intramolecular double proton transfer 

分 类 号：O571.422[理学—粒子物理与原子核物理]