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

2021-10-15
Özdemir, Melek
AKTAN, EBRU
Şahin, Onur
© 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.
Citation Formats
M. Özdemir, E. AKTAN, and O. Şahin, “The association of like-charged ions in tunable protic pyrazolium salts,” pp. 0–0, 2021, Accessed: 00, 2021. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85107420041&origin=inward.