Exploring solvent effects on reactivity, NLO properties, and toxicological interactions of 2’-((4,6-dimethoxy-1,3,5-triazin-2yl)carbonyl)-1,1,6’-trifluoro-N-methylmethanesulfonanilide

The herbicidal compound [2-((4,6-dimethoxy-1,3,5-triazin-2-yl)carbonyl)-1,1,6’-trifluoro-N-methylmethanesulfonanilide] was systematically investigated to explore its structural, electronic, vibrational, and nonlinear optical (NLO) characteristics. Density Functional Theory (DFT) calculations were carried out at the B3LYP/6-31G(d,p) level, while solvent effects were examined through Time-Dependent DFT (TD-DFT). The computed frontier molecular orbital energies revealed only a slight variation in the HOMO–LUMO energy gap, from 4.8409 eV in the gas phase to 4.9247 eV in chloroform, indicating stability against solvent perturbations. Vibrational analysis identified distinct characteristic modes associated with C–H, SO₂, CH₃, and C–F groups. Natural Bond Orbital (NBO) analysis confirmed strong intramolecular charge-transfer interactions, with a stabilization energy of 49.87 kJ mol⁻¹ from LP(2)→π* delocalization between O9 and N13–C25. Mulliken charge distribution, supported by Molecular Electrostatic Potential (MEP) mapping, delineated the dominant electrophilic and nucleophilic regions, highlighting probable reactive sites. Molecular docking studies indicated favorable binding with conserved biomolecular regions (–6.7 kcal mol⁻¹), while molecular dynamics simulations reinforced stable interactions with an enhanced binding affinity (–9.6 kcal mol⁻¹). Complementary molecular graph theoretical analyses provided insights into connectivity indices, electronic delocalization, and their correlation with chemical stability and reactivity. Importantly, the molecule exhibited a high dipole moment (6.83 D), notable polarizability, and significant hyperpolarizability (βtot = 87.07 esu), confirming its strong NLO response. These results not only establish the title compound as a structurally stable and electronically active herbicidal compound but also highlight its potential for optoelectronic and photonic device applications.