Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine

In this work, a structural and electronic properties of novel organic arsenate template by 4-aminopyridine, with the general formula (C5H7N2)(C5H8N2)[AsO4]·H2O ((4-APH)(4-APH2)[AsO4]·H2O) have been presented. The density functional theory (DFT) along B3LYP hybrid is employed. optimized structure was found to be in well consistent X-ray diffraction geometry. examination vibrational spectrum correlated DFT calculation using unit cell parameters obtained from experiment data. Besides, thermodynamic functions (heat capacity, entropy, enthalpy) spectroscopic data statistical methods were for range temperature 100–1000 K. addition, molecular orbital calculations such as Natural Bond Orbitals (NBOs), AIM approach, HOMO–LUMO energy gap, NLO characteristic Hirshfeld surface analysis also performed same level DFT. Electronic stability compound arising hyper conjugative interactions charge delocalization investigated based on natural bond (NBO) analysis. Molecular docking studies conducted part study. theoretical results showed an excellent agreement experimental values.