Experimental Growth and Computational Insights Into 2‐aminopyridinium Hexafluorosilicate (2APHFS) Single Crystal for Advanced Material Applications

ABSTRACT

A single crystal of 2‐aminopyridinium hexafluorosilicate (2APHFS) was grown using methanol as the solvent through the slow evaporation solution growth technique (SEST). The 2APHFS crystallizes in the monoclinic system with a C2/c space group. The presence of functional groups and their vibrational characteristics were confirmed through FTIR spectroscopy. The UV–vis–NIR spectra confirm the peak at 340 nm with the lower cutoff wavelength. The optical bandgap energy value of grown 2APHFS crystal is 3.35 eV. Vickers microhardness is used to identify the mechanical property of the material. Thermal stability of the materials is concluded by Thermogravimetric differential thermal analysis (TGDTA). ¹ H NMR and ¹³ C NMR are used to interpret the molecular structure of the material. The third‐order nonlinear susceptibility was measured by Z‐Scan analysis with a (He‐Ne) laser at a wavelength of 632.8 nm. The optimization of the molecular structure, HOMO and LUMO, NBO analysis, molecular potential, and molecular geometry are examined by Gaussian 09w software.