论文部分内容阅读
采用密度泛函理论(DFT)的B3PW91/6-311+G(d)方法,对Brnsted酸功能化离子液体1-(3-磺酸)丙基-3-甲基咪唑硫酸氢盐[HSO3-(CH2)3-mim][HSO4]进行了结构优化、频率分析和自然键轨道(NBO)分析。离子对的微观结构及其原子电荷分布和电荷转移情况表明阴阳离子之间存在较强的氢键和静电相互作用,其稳定性主要来源于[HSO4]-中O的孤对电子向阳离子的O—H、C—H成键轨道和N—C反键轨道转移形成的离域效应。此外,理论计算的红外光谱特征值与实验值符合较好,进一步证实了其结构的准确性。
Brønsted acid functionalized ionic liquid 1- (3-sulfonic acid) propyl-3-methylimidazolium hydrogensulfate was synthesized by B3PW91 / 6-311 + G (d) method using density functional theory (DFT) HSO3- (CH2) 3-mim] [HSO4] were optimized for structure, frequency analysis and NBO analysis. The microstructure of the ion pair and its charge distribution and charge transfer indicate that there is a strong hydrogen bond and electrostatic interaction between the anion and the cation. The stability of the ion pair is mainly derived from the lone pair electron of [HSO4] - O in the cation O -H, C-H bonding or N-C antibonding orbital transfer. In addition, the calculated infrared spectral eigenvalues are in good agreement with the experimental data, further confirming the accuracy of the structure.