The association of like-charged ions in tunable protic pyrazolium salts
Yazarlar (3)
Melek Canbulat Özdemir
Middle East Technical University (Metu), Türkiye
Middle East Technical University (Metu), Türkiye
Prof. Dr. Ebru Aktan Gazi Üniversitesi, Türkiye
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2021) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2021 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-10-2021 |
| Cilt / Sayı / Sayfa | 1242 / 1 / 130684–0 | DOI | 10.1016/j.molstruc.2021.130684 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2021.130684 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| 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. |
| Anahtar Kelimeler |
| Crystal structure | DFT-D3 calculations | Like-charge attraction | Pyrazolium | Tunable protic salts |
Science Direct
The association of like-charged ions in tunable protic pyrazolium salts
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 2 |