溴化N-乙基吡啶离子液体分子结构和光谱性质的理论计算  

Theoretical Calculation of Structure and Spectrum Property of N-ethyl Pyridinium Bromide Ionic Liquid

作　　者：郑燕升[1] 卓志昊[1] 何易[1] 

机构地区：[1]广西工学院生物与化学工程系,广西柳州545006

出　　处：《广西工学院学报》2011年第3期13-18,共6页Journal of Guangxi University of Technology

基　　金：广西教育厅科研资助项目(201012MS123);广西研究生科研创新项目(2011105940817M03)资助

摘　　要：研究采用密度泛函(DFT)B3LYP、B3PW91方法和从头算(abinitio)HF方法分别在6-31G+(d,p)和6-311G+(d,p)基组水平上计算了溴化N-乙基吡啶([EPy]Br)离子液体的结构性质和光谱性质,通过自然键轨道(NBO)分析和振动分析,分别得到各原子的电荷分布和红外光谱,并对比了振动频率的计算值与实验值,对计算得到的振动频率进行归属和解析,结果发现:[EPy]Br阴阳离子间有电荷转移,理论计算的IR光谱与实验值IR特征峰位在B3PW91/6-311G+(d,p)和HF/6-311G+(d,p)方法下最为吻合.Ionic Liquids （ILs）, due to their unique properties and solvent capabilities, have aroused wide concerns and potential utility value investigations have been carried out. In this paper, the constitutive property and spec- troscopy have been calculated by density function theory （DTF） B3LYP, B3PW91 and （ab initio）HF at 6-31G＋ （d,p） and 6-311G＋（d,p） level for the ionic liquid N-ethyl yridinium bromide （[EPy]Br）. The assignment of atomic charge and the IR spectra have been respectively obtained by Natural Bond Orbital （NBO） analysis and vi- bration analysis. Comparing and calculating experimental IR frequency, this paper sums up and analyzes vibration frequencies.The results show that some charges have transferred between the anion and cation and IR characteristic spectrum of theoretical calculation is consistent with experimental result for the B3PW91 and HF methods using the 6-311G＋（d,p）.

关 键 词：离子液体 溴化N-乙基吡啶 从头算 密度泛函 

分 类 号：O643.1[理学—物理化学]