2种PRODAN衍生物分子激发态氢键的理论计算  

Theoretical calculation on hydrogen bonds of two PRODAN derivative molecules on excited state

作　　者：赵丹 刘洋[1,2] 赵震 ZHAO Dan;LIU Yang;ZHAO Zhen(College of Chemistry and Chemical Engineering, Shenyang Normal University, Shenyang 110034, China;Institute of Catalysis for Energy and Environment, Shenyang Normal University, Shenyang 110034, China;State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China)

机构地区：[1]沈阳师范大学化学化工学院,沈阳110034 [2]沈阳师范大学能源与环境催化研究所,沈阳110034 [3]中国石油大学重质油国家重点实验室,北京102249

出　　处：《沈阳师范大学学报（自然科学版）》2019年第2期165-169,共5页Journal of Shenyang Normal University:Natural Science Edition

基　　金：中国科学院分子动力学国家重点实验室开放课题(SKLMRD-K201909)

摘　　要：氢键是一种存在于溶质和溶剂之间非常重要的弱相互作用,对有机分子及生物体系的光化学性质有至关重要的影响。PRODAN(6-丙酰基-2-二甲基氨基萘)分子是一种微极性摩尔探针,主要用于研究膜和生物大分子的物理和化学性质,在有机溶剂中有较强的荧光响应。主要采用了密度泛函理论(DFT)方法和含时密度泛函理论(TDDFT)方法,研究了PRODAN衍生物1a和3a分子在气相中的单体以及其在甲醇溶液中所形成的氢键复合物在基态和激发态的氢键性质。通过对分子在不同状态下的几何结构、电子光谱和氢键结合能的计算结果对比分析,可以确定PRODAN衍生物1a和3a分子在甲醇溶液中的激发态氢键作用更强,同时PRODAN衍生物1a和3a分子在甲醇溶液中光谱信号的明显增加也是由于分子间氢键作用的影响。Hydrogen bonding is a very important weak interaction between solute and solvent, which has a crucial influence on the photochemical properties of organic molecules and biological systems. PRODAN(6-propionyl-2-dimethylaminonaphthalene) is a micropolar molar probe, which is mainly used to study the physical and chemical properties of membranes and biological macromolecules, and has a strong fluorescence response in organic solvents. Density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods were used to study the properties of the hydrogen bond of PRODAN derivative molecules(1a and 3a) in gas phase and methanol solution on ground state and excited state. By comparing the calculated results of the geometrical structure, electronic spectra and hydrogen bond energy of the molecule in different states, it is determined that the excited hydrogen bond of the PRODAN derivativemolecule(1a and 3a) in methanol solution is stronger. At the same time, the significant increase of the spectral signal of the two PRODAN derivatives(1a and 3a) in methanol solution and red shift of spectra are both due to the effect of strength of intermolecular hydrogen bond.

关 键 词：PRODAN衍生物 含时密度泛函理论 激发态 氢键 电子光谱 

分 类 号：O643.1[理学—物理化学]