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| Calculation of structure of alkylamine chloroaluminates molten salts by density function theory |
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DOU Rong-tan1,WANG Da-xi1,GAO Jin-sen1,LIU Jing-jiang2
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(1. St
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| Abstract: |
| The geometry slnictures 1 net charge, frequency and combination energy of alkylamine chloride ionic liquids were calculated auccessfuUy by density function theory ( DFT). The results show that the lowest unoccupied molecular orbitals (LUMO) of cations are contributed by s oititala of hydrogen and nitrogen atoms. The highest unoccupied molecular orbitals (HOMO) of CI,_ are contributed by 2p orfcitala of chlorine atom. The LUMO of cations interact with the HOMO of anions to form ionic liquid molecules, |
| Key words: alkylamine cKloroaiuminates ionic liquid quantum chemistiy density function theory5 hydrogen bond |
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