X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule

Abstract

In this study, a novel triazole-cyclobutane hybrid, 2-((4-allyl-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one, was synthesized and its structural properties were characterized through an integrated experimental and theoretical approach. The molecular architecture was elucidated using FT-IR, 1H, and 13C-NMR spectroscopy alongside single-crystal X-ray diffraction techniques. Quantitative analysis of intermolecular interactions within the crystal lattice was performed via Hirshfeld surface mapping and 2D fingerprint plots. Quantum chemical calculations were executed at the DFT/B3LYP/6 311+G(d,p) level, revealing a high correlation between theoretical predictions and experimental data. The calculated energy gap (ΔEgap) of 5.082 eV indicates significant kinetic stability, while non-linear optical (NLO) analysis showed a hyperpolarizability value approximately nine times greater than the urea standard. Furthermore, molecular docking studies against the 4XTA receptor yielded a binding affinity of -7.8 kcal/mol, confirming strong protein-ligand interactions. These findings highlight the potential of the synthesized hybrid system for applications in both optical materials and medicinal chemistry.