摘要
采用量子化学密度泛函的方法计算了三氯化铝烷基氯化咪唑盐的红外光谱,预测了三氯化铝烷基氯化咪唑盐的分子结构和光谱.合成了三氯化铝1-丁基-3-甲基-咪唑盐[(BM IM)A lC l4],并测试了其红外光谱,对预测的分子结构和红外光谱进行了验证.
Geometry and IR spectra data of （EMIM） AlCl4, （PMIM） AlCl4, （BMIM） AlCl4 and （EMIM） Al2Cl7 were calculated successfully by the density function theory（DFT）. Compared with the experimental data, the computational results are identical to them and credible. The unknown geometry and IR data of the compounds were predicted and the ionic liquids[ （BMIM）AlCl4 and （BMIM）Al2Cl7 ] were synthesized and their structures were determined by IR spectra. The geometry and IR data simulated by quantum chemistry were demonstrated.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第8期1505-1508,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:0206018)
中国石油天然气集团公司中青年创新基金(批准号:03E7017)
北京市教育局共建资助项目(批准号:XK114140479)资助
关键词
三氯化铝烷基氯化咪唑盐
离子液体
红外光谱
平衡结构
密度泛函理论
Alkyllimidazolium Chloride based on AlCl3
Ionic liquid
IR spectra
Equilibrium structure
Density function theory
