The association of like-charged ions in tunable protic pyrazolium salts
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Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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. (C) 2021 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Tunable protic salts, Pyrazolium, Like-charge attraction, Crystal structure, DFT-D3 calculations
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1242
