Growth, NBO, and vibrational studies combined with intramolecular hydrogen bond interaction of L-Valine lead (II) nitrate complex: DFT

Abstract

The slow evaporation method was used to grow a new semi-organic L-Valine lead (II) nitrate (LVLN) single crystal. Powder X-ray diffraction was used to examine the crystalline quality of the grown crystal LVLN. Fourier-transform infrared (FT-IR) spectroscopy was used to identify characteristic vibrations, which were then compared to simulated spectra at density functional theory (DFT) method. The lower cut-off wavelength was measured to be 262 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 6-31++G(d,p) basis set were helpful to identify the ground state molecular geometries, vibrational frequencies, Mulliken population analysis on an atomic charge, HOMO–LUMO analysis, first-order molecular hyperpolarizability (β) properties, and other molecular properties for LVLN. The intramolecular interactions existing inside the crystal have been investigated by Hirshfeld surface evaluation.