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室温离子液体FeCl3-BPC体系的研究

Tian Peng,Song Xi-Ming,Li Ying,Duan Ji-Dong,Liang Zhi-De,Zhang Hui

ACTA CHIMICA SINICA（2006）

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Abstract
利用差示扫描量热法(DSC)建立了无水三氯化铁和氯化正丁基吡啶(BPC)二元体系相图.依据相图,FeCl3和BPC形成室温离子液体的窗口是x=0.26～0.58;室温离子液体的深度是80℃.利用UHF/6-31G*对FeCl3,FeCl4-,Fe2Cl7-等配合物的几何结构、键长、能量和Raman频率进行优化,从头算和Raman光谱证实了相图中FeCl3摩尔分数x=0.50处有稳定化合物存在,FeCl4-是主要阴离子;x=0.67处,FeCl4-,Fe2Cl7-是主要阴离子.
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Key words
room temperature ionic liquid,phase diagram,Raman spectrum,ab initio calculation,FeCl3-BPC system
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