Synthesis, Crystal Growth, Spectroscopic Characterization, NLO Response, Biological Evaluation, and DFT Analysis of Organic Triethylenediaminium Hydronium Trinitrate (TEDHT) Single Crystals

The present study investigated the invitro antioxidant, ant-inflammatory and antibacterial activities of a newly synthesized compound, TEDTH. Antioxidant potential of TEDHT in comparison with the standard antioxidant, ascorbic acid (PC), using DPPH radical scavenging assay, while anti-inflammatory activity was assessed through the inhibition of protein denaturation, and antibacterial efficacy was determined by agar well diffusion method. TEDHT demonstrated a dose-dependent increase in antioxidant activity, with an IC50 value of 143.88 µg/ml, whereas ascorbic acid exhibited a significantly lower IC50 value of 26.20 µg/ml indicating higher potency. In the protein denaturation assay TEDTH showed a lower IC50 value of 181.78 µg/ml, whereas the diclofenac sodium showed 106.04 µg/ml, suggesting moderate anti-inflammatory potential. TEDHT showed selective antibacterial activity, with the most notable effect observed against Micrococcus luteus, Bacillus cereus, Staphylococcus epidermidis, Escherichia coli and Pseudomonas aeruginosa. These findings recommend that TEDHT holds moderate biological potential demanding further investigation into its mechanism of action and therapeutic potential. Density functional theory (DFT) calculations were carried out to investigate the nonlinear optical (NLO) behaviour of the compound. Key properties including molecular stability, charge transfer characteristics, and orbital interactions were systematically analyzed. In addition, parameters such as linear polarizability and hyperpolarizability were evaluated using molecular electrostatic potential (MEP) mapping, Mulliken atomic charge distribution, frontier molecular orbital (FMO) analysis, and natural bond orbital (NBO) analysis.