Unveiling the structural properties, spectral information, scavenging mechanism, and NLO responses of 2-(4-Hydroxyphenyl) Ethyl isothiocyanate: A theoretical insight

Theoretical analysis has been conducted on the radical scavenging activity and NLO characteristics of 2-(4-hydroxyphenyl) ethyl isothiocyanate , a promising phytochemical . Geometry optimizations were performed using B3LYP-GD3 and M06–2X functionals at the DFT/6–311++G(2d,2p) method. The theoretical investigations are performed on IR, UV, NMR, and Raman spectra and the results are compared using the available experimental data. Natural Bond Analysis examines donor-acceptor interactions, bonding characteristics, and natural charges. The antioxidant activity of the examined molecule was assessed using three distinct pathways. The results suggest that Hydrogen Atom Transfer (HAT) is the predominant mechanism in the gas phase, whereas Sequential Proton Loss Electron Transfer (SPLET) is more likely to occur in the aqueous phase. The Non-Linear Optical (NLO) characteristics of the examined molecule have large magnitudes when compared to the standard reference molecules confirming its efficiency as an outstanding NLO candidate.