Study of the effect ionic liquids have on hydrogen bonds of coal

2013 
Based on the heating oxidation experiments of fourier transform infrared spectroscopy(FTIR) and the quantum chemistry calculation,the change rules of hydrogen bonds in raw coal,BF4 treated coal and BF4 treated coal were studied during low temperature oxidation.The inerting effect of ionic liquids on the reactivity of hydrogen bonds was discussed.The results show that: 1) The contents of various hydrogen bonds changed in ionic liquids treated coals,where the content of self-associated OH hydrogen bond was relatively more in BF4 treated coal and the closely cyclic OH hydrogen bond was the most in-BF4 treated coal;2) The decrease degree of closely cyclic OH,OH-ether O and self-associated OH hydrogen bonds in ionic liquids treated coals were apparently less than that in raw coal,demonstrating that the ionic liquids have inerting effect on these hydrogen bonds and the effect of BF4 is stronger than that of BF4;3) The frontier molecular orbital analysis shows that the highest occupied molecular orbital(HOMO) of ionic liquids can react with the lowest unoccupied molecular orbital(LUMO) of hydrogen bonds in coal.This interaction can break the hydrogen bond and have inerting effect on its reactivity.The energy of HOMO of BF4 is higher than that of BF4 so that the inerting effect of BF4 is more obvious.
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