Integrative Approach and Computational Simulations of Hydrated Form of 5-Amino-1H-1,2,3,4-Tetrazole Single Crystal

In this study, solvothermal synthesised CH₆N₅O single crystals were explored. The colourless crystals of ~ 0.5 × 0.4 × 0.3 mm dimensions were characterized comprehensively. SC-XRD provided atomic-level information, and PXRD demonstrated phase purity. Thermal stability and decomposition were analysed using TGA and DSC, revealing an activation energy of 2.04 kJ/mol derived from Kissinger’s plot. UV-Vis-NIR spectroscopy identified a bandgap of 4.5 eV, suitable for optoelectronic devices. Optical analyses further unveiled a reactivity index of 0.4976, polarizability of 8.6573 a.u, a transition dipole moment of 27.6707 Debye*eV, and a fraction of filled states of 0.9988, emphasising its high optical performance. The effective mass was calculated as 38.5716, contributing to the electronic transport properties. From Hirshfeld surface analysis, significant O-H/H-O interactions were identified, contributing to non-linear optical properties. DFT studies correlated theoretical findings with experiments, establishing a HOMO-LUMO gap of 4.45 eV and moderate electrophilicity, hinting at catalytic ability. The dose-response curve of biological evaluations revealed a maximum response of 0.97, a rate of 4.01, and a half-dose maximum of 0.60. Computational MolPredictX studies showed high activity probability against therapeutic targets such as COX2, iNOS, JNK-3, NADPH, and PDE5, positioning this material as a multi-target Alzheimer’s therapeutic agent. Toxicity studies hinted at possible side effects warranting further modifications.