摘要
采用量子化学密度泛函的方法模拟计算了氯化烷基咪唑离子液体的分子结构和红外光谱,并用实测值考证了计算结果。预测了3个氯化烷基咪唑盐的分子结构和红外光谱。合成了氯化1-丁基-3-甲基咪唑盐,测定的红外光谱与模拟计算值一致,表明模拟计算的分子结构和红外光谱是合理的。
Molecular structure and IR spectrum data of alkyllimidazolium chloride were calculated successfully by density function theory. The computational results were confirmed by experimental data. The three alkyllimidazolium chlorides of unknown geometries and IR spectrum were predicted. The 1-buyl-3-methyl imidazolium chloride was synthesized and determined by IR spectrum. It was demonstrated that simulating calculation of the molecular structure and IR spectrum of the synthesized product were reasonable.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
2006年第1期72-76,共5页
Acta Petrolei Sinica(Petroleum Processing Section)
基金
国家自然科学基金(20376047)
中国石油天然气集团公司中青年创新基金(03E7017)资助项目
关键词
密度泛函
氯化烷基咪唑
离子液体
几何结构
红外光谱
density function theory
alkyllimidazolium chloride
ionic liquid
geometry
IR Spectrum
