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氯化烷基咪唑离子液体分子结构和红外光谱的模拟计算
Authors
徐春明
王大喜
+3 more
王鹏
董坤
高金森
Publication date
1 January 2006
Publisher
Abstract
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
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Last time updated on 09/11/2016