Synthesis, Single Crystal X Ray Diffraction and Density Functional Theory Investigations of the p-Toluene Sulphonic Acid Complex of 3,5-Diphenyl-1H-Pyrazole
Abstract
In the present investigation, a novel complex of p-toluene sulphonic acid with 3,5-diphenyl-1H-pyrazole (p-TSA/DPP) was synthesized and subsequently characterized through various experimental techniques, including IR spectroscopy, 1H-NMR, and 13C-NMR, while the structural integrity of the compound was confirmed via single crystal X-ray diffraction analysis. Pyrazole molecules are stacked on top of each other and oriented in opposite directions, forming a layered polymeric structure by hydrogen bonding with two sulphuric acids. The density functional theory (DFT) method was used to analyze the synthetic compound's geometry at the B3LYP/6-31G (d, p) level. The single crystal XRD measurements and the optimized geometric parameters produced by the DFT calculation agree well.
Fields of Study & Subjects
Synthesis and properties of polymers
Organometallic Compounds Synthesis and Characterization
Crystal structures of chemical compounds
Publication details
- Journal / source
- Karadeniz Fen Bilimleri Dergisi
- Publisher
- Karadeniz Fen Bilimleri Dergisi
- Volume
- 16
- Issue
- 1
- Pages
- 75–90
- Publication date
- 18 February 2026
- Language
- TR