Growth, spectral and computational studies on aminopyridinium chloroisocytosinate single crystal
Abstract
Slow evaporation method was used to grow a new organic compound aminopyridinium chloroisocytosinate (APCC) single crystal. Powder X-ray diffraction was used to examine the crystalline quality of the grown crystal APCC. Fourier-transform infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectroscopy was used to identify characteristic vibrations, which were then compared to simulated spectra at density functional theory (DFT) methods. The lower cut-off wavelength was measured to be 330 nm by UV-visible spectral analysis. Thermal stability and its decompositions were investigated for the title compound using thermogravimetric and differential thermal analyses (TG/DTA). Results of DFT calculations with B3LYP functional and a 6-311++G (d,p) basis set were helpful to identify the ground state molecular geometries, vibrational frequencies, HOMO-LUMO, energy gap, electronic properties, Mulliken and natural population analysis on an atomic charge, 3D molecular hirshfeld surface analysis, molecular electrostatic potential, dipole moment, molecular first-order molecular hyperpolarizability (β), natural bond orbital (NBO) analysis and other molecular properties for APCC.