The association of like-charged ions in tunable protic pyrazolium salts
| dc.authorid | Canbulat Ozdemir, Melek/0000-0003-0037-1955 | |
| dc.contributor.author | Ozdemir, Melek Canbulat | |
| dc.contributor.author | Aktan, Ebru | |
| dc.contributor.author | Sahin, Onur | |
| dc.date.accessioned | 2025-03-23T19:39:24Z | |
| dc.date.available | 2025-03-23T19:39:24Z | |
| dc.date.issued | 2021 | |
| dc.department | Sinop Üniversitesi | |
| dc.description.abstract | 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. (C) 2021 Elsevier B.V. All rights reserved. | |
| dc.identifier.doi | 10.1016/j.molstruc.2021.130684 | |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.issn | 1872-8014 | |
| dc.identifier.scopus | 2-s2.0-85107420041 | |
| dc.identifier.scopusquality | Q1 | |
| dc.identifier.uri | https://doi.org/10.1016/j.molstruc.2021.130684 | |
| dc.identifier.uri | https://hdl.handle.net/11486/6342 | |
| dc.identifier.volume | 1242 | |
| dc.identifier.wos | WOS:000672726200001 | |
| dc.identifier.wosquality | Q2 | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.relation.ispartof | Journal of Molecular Structure | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/closedAccess | |
| dc.snmz | KA_WOS_20250323 | |
| dc.subject | Tunable protic salts | |
| dc.subject | Pyrazolium | |
| dc.subject | Like-charge attraction | |
| dc.subject | Crystal structure | |
| dc.subject | DFT-D3 calculations | |
| dc.title | The association of like-charged ions in tunable protic pyrazolium salts | |
| dc.type | Article |
