Abstract
Molecular structure and IR spectrum data of alkyllimidazolium chloride were calculated successfully by density function theory. The computational results were confirmed by experimental data. The three alkyllimidazolium chlorides of unknown geometries and IR spectrum were predicted. The 1-buyl-3-methyl-imidazolium chloride was synthesized and determined by IR spectrum. It was demonstrated that simulating calculation of the molecular structure and IR spectrum of the synthesized product were reasonable.
Original language | English |
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Pages (from-to) | 72-76 |
Number of pages | 5 |
Journal | Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section) |
Volume | 22 |
Issue number | 1 |
State | Published - Feb 2006 |
Externally published | Yes |
Keywords
- Alkyllimidazolium chloride
- Density function theory
- Geometry
- IR spectrum
- Ionic liquid