Structural investigation, spectroscopic properties, TD-DFT/DFT calculations and electrical properties of [C6H9N2]2 Sb2Cl8 hybrid compound

Abstract

[EN]This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a freqThis research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P1 ̅ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl--H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV-Visible spectroscopy is 3.48eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications. uency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of -13%, suggesting the suitability of the sample for IR radiation detection applications.