摘要
采用软件Hperchem中的从头算法研究HEDP(羟基亚乙基二膦酸)中质子的传递过程。本文选用了STO-3G、3-21G、6-31G、6-31G*、6-31G**为基组来优化HEDP的分子结构,实验结果表明6-31G为最优基组。利用该最优基组优化结构,得到HEDP单重态稳定结构。通过H+与磷酸中P=O、P-O、P-O缔合得到HEDP的双重态稳定结构。分析H^+与上述三种环境中氧原子的结合能,结果表明H+与C-O中氧原子结合时,分子中多个氢原子处于被激活状态,具有较高能量,容易脱离体系形成H^+,这个过程有利于质子的传递。
The proton conduction in HEDP （1-Hydroxyethylidene-1, 1-diphosphonicacid） was studied using ab initio. The structure of HEDP was optimized by STO-3G, 3-21G, 6-31G, 6-31G＊, 6-31G＊＊, and the 6-31G was chosen as the optimal group. The singlet state of HEDP was achieved by optimizing the structure. The doublet state of HEDP was obtained by the association of H＋ and P=O, P-O, P-O. Furthermore, the binding energies between H＋ and three kinds of oxygen atom derived from the above environments have been discussed. The results show that when H＋ is combined with oxygen atom in C-O, many hydrogen atoms are activated with high energy and easily break away from the system, which is advantageous to proton conduction.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2017年第4期631-635,共5页
Journal of Materials Science and Engineering
基金
国家自然科学基金资助项目(21076167)
国家自然科学基金资助项目(21276202)
关键词
从头算法
氢键
质子传递
HEDP膦酸
Ab initio
hydrogen bond
proton transfer
HEDP
Phosphonic acid
