摘要
采用密度泛函理论(DFT),在基组6-31+G*的作用下,对N-(4-磺酸丁基)吡啶硫酸氢盐离子液体的两性化合物[C_4SO_3Py]~±、阳离子[C_4SO_3HPy]^+、离子液体[C_4SO_3HPy]HSO_4进行了结构优化、频率分析及能量计算,并进行了相互作用能计算和电荷分析.研究发现:在两性离子、阳离子、离子液体的稳定构型中,分子间和分子内单一或同时存在着氢键.离子液体结构最稳定时,阴阳离子在功能基团附近相互作用形成氢键,HSO_3^-中的氢与HSO_4^-中的氧结合,最后以两性离子与H_2SO_4相互作用的形式存在.电荷分析显示离子液体中阴阳离子功能基团上的氢具酸性,吡啶环中的氢原子也显一定酸性.
The precursor compound [C4SO3Py] ＋, cation [C^SO3HPy] ＋ and the ion pairs ofSO3H functionalized acidic ionic liquids [C4SO3HPy] HSO4 were studied systematically by the Density Functional Theory （DFT） at 6-31 ＋G＊ level. The structure optimization, frequency analysis and energy calculation were obtained, then interaction energy was calculated and atomic charge was analyzed. The results indicated that the intramolecular hydrogen bonds and intermolecular hydrogen bonds single existed or co-existed in the stable configuration of the zwitterion, cation and ionic liquid. The strongest interaction in the ionic liquid was found between the anion and the functional group. When the strong intramolecular hydrogen bonds were formed, the hydrogen of HSO3 was prone to combined with oxygen atom of HSO;. The final existing form was the interaction between zwitterion and H2SO4. Charge analysis showed that the hydrogen in anion and cation functioned groups were acidic, besides, the hydrogen in the pyridine ring also show a certain acidic charge.
出处
《河北工业大学学报》
CAS
2016年第4期45-52,共8页
Journal of Hebei University of Technology
基金
河北省高等学校科学技术研究项目(ZD2015118)
关键词
离子液体
结构分析
密度泛函
氢键
算法
ionic liquids
structural analysis
DFT
hydrogen bond
algorithm
