The association of like-charged ions in tunable protic pyrazolium salts


Canbulat Özdemir M. , AKTAN E., Şahin O.

Journal of Molecular Structure, vol.1242, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1242
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.130684
  • Title of Journal : Journal of Molecular Structure
  • Keywords: Tunable protic salts, Pyrazolium, Like-charge attraction, Crystal structure, DFT-D3 calculations, PI-PI-STACKING, CATION-CATION, CRYSTAL-STRUCTURE, LIQUIDS, CLUSTERS, FEATURES

Abstract

© 2021 Elsevier B.V.The association of like-charged ions is an elusive concept due to the lack of supporting experimental evidence. In the present work, 3,5-dimethyl-1-(p-substitutedphenyl)pyrazolium hexafluorophosphate (p-Cl (2a), p-Br (2b), p-OCH3 (2c)) tunable protic pyrazolium salts have been synthesized and characterized. The association of like-charged ions in the synthesized salts was observed, as evidenced by X-ray structure analysis of single crystals. The effect of the p-substituent on the association of like-charged ions has been investigated. DFT-D3 studies were performed to unravel the links between the experimentally obtained X-ray results for the solid phase and theoretically calculated results for an isolated system in the gas phase. Additionally, infrared analysis and molecular electrostatic potential analysis were conducted using DFT-D3 to get further information.