Synthesis, growth, spectroscopic, thermal, dielectric and DFT studies of piperazinium bis (trichloro acetate)

• Published in: Journal of molecular structure 2022-02, Vol.1250, p.131765, Article 131765
• Main Authors: Karthiga Devi, P., Viswanathan, P., Ali Fathima Sabirneeza, A.
• Format: Article
• Language: English
• Subjects: Crystal growth; Dielectric studies; Molecular structure; Single crystal X-ray diffraction; Thermal analysis
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131765

•Single crystal X-ray diffraction study was carried out to study the crystal structure.•Crystal was characterized by FT-IR and UV–vis spectroscopic techniques.•Thermal stability of the grown crystal was studied by TG and DSC analyses.•Density functional theory was applied to obtain the optimized geometry of the crystal.•Dielectric study was performed to determine the dielectric loss and dielectric constant. Slow evaporation method was employed to prepare an organic single crystal of piperazinium bis (trichloro acetate) (PBTCA). Single crystal X-ray diffraction study substantiated that the PBTCA crystal fits into the monoclinic system with the space group of P21/n. The grown crystal was characterized by a variety of analytical and spectroscopic techniques such as FT-IR, UV–vis spectroscopy and mechanical studies. UV–Vis–NIR study showed that the PBTCA crystal has a wide transmission window with low near-UV cut-off wavelength at 235 nm. Thermo-gravimetric and differential scanning calorimetry analyses were applied to study the thermal stability of the grown crystal and found that it was thermally stable up to 100 °C. The response of the crystal to an electric field was determined from the dielectric studies. DFT studies were also executed for the title compound. [Display omitted]