Simulation calculation of molecular structure and IR spectrum of alkyllimidazolium chloride ionic liquid

Jin Sen Gao, Peng Wang, Kun Dong, Da Xi Wang, Chun Ming Xu

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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 languageEnglish
Pages (from-to)72-76
Number of pages5
JournalShiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section)
Volume22
Issue number1
StatePublished - Feb 2006
Externally publishedYes

Keywords

  • Alkyllimidazolium chloride
  • Density function theory
  • Geometry
  • IR spectrum
  • Ionic liquid

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