Structure of 1-Butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies

Hui Sun, Baofu Qiao, Dongju Zhang*, Chengbu Liu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

Density functional theory (DFT) calculations combined with molecular dynamic (MD) simulations have been performed to show in detail the structure characteristic of 1-butylpyridinium tetrafluoroborate ([BPy+][BF 4-]), a representative of pyridinium-based ionic liquids (ILs). It is found that the relative stability for ion pair configurations is synergically determined by the electrostatic attractions and the H-bond interactions between the ions of opposite charge. [BPy+][BF 4-] IL possesses strong long-range ordered structure with cations and anions alternately arranging. The spatial distributions of anions and cations around the given cations are clearly shown, and T-shaped orientation is indicated to play a key role in the interaction between two pyridine rings. DFT calculations and MD simulations uniformly suggest that the H-bonds of the fluorine atoms with the hydrogen atoms on the pyridine rings are stronger than those of the fluorine atoms with the butyl chain hydrogens. The present results can offer useful information for understanding the physicochemical properties of [BPy+][BF4-] IL and further designing new pyridinium-based ILs.

Original languageEnglish (US)
Pages (from-to)3990-3996
Number of pages7
JournalJournal of Physical Chemistry A
Volume114
Issue number11
DOIs
StatePublished - Mar 25 2010

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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