THEORETICAL STUDY OF PHYSICOCHEMICAL PROPERTIES OF IONIC LIQUID [mim][C(CN)<sub>3</sub>]

Authors

  • Batoul Makiabadi Department of Chemical Engineering, Sirjan University of Technology, P.O. Box: 7813733385, Sirjan, Iran
  • Mohammad Zakarianezhad Department of Chemistry, Payam Noor University, Tehran, Iran
  • Hamid Reza Masoodi Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran
  • Sotoodeh Bagheri Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran
  • Farzaneh Noormandi Department of Chemistry, Payam Noor University, Tehran, Iran

DOI:

https://doi.org/10.1007/3018

Keywords:

ionic liquid, methylimidazolium tricyanomethanide, hydrogen bonding, interaction energy, solvent effect

Abstract

Intermolecular interactions between cation and anion in methylimidazolium tricyanomethanide ionic liquid [mim][C(CN)3] have been studied at different levels of theory. Structures, interaction energies, hydrogen bonding, physical and topological properties, as well as NMR spectra of the ionic complexes have been investigated. Nucleus-independent chemical shifts were used to characterize the change of aromaticity of the cation ring upon complexation. The effect of different solvents on the stability of complexes and monomers was examined. The obtained natural bond orbital parameters show that in all ion pairs the charge transfer takes place from anion to cation. The LP(N)->σ*(N–H) and LP(N)->σ*(C–H) donor–acceptor interactions are the most important interactions in these complexes. It is predicted that N∙∙∙H–N interaction is stronger than N∙∙∙H–C one.

Author Biography

Batoul Makiabadi, Department of Chemical Engineering, Sirjan University of Technology, P.O. Box: 7813733385, Sirjan, Iran

Sirjan University of Technology

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Published

2016-05-02

Issue

Vol. 52 No. 4 (2016)

Section

Original Papers