Solvent-Free Synthesis of Chiral Substituted <i>N</i>‑Benzylideneanilines Imines: X‑ray Structure, and DFT Study.

ABSTRACT: Solvent-free synthesis of five chiral-substituted N-benzylideneanilines (I-V) was reported in high yields, and all these imines were characterized by various physicochemical analysis techniques. Crystallographic analysis revealed that variations in crystal packing were primarily influenced by steric effects rather than halogen substituents. The contribution of halogen bonding to the chromic properties of these compounds was systematically evaluated. Their electronic and optical properties were also investigated theoretically using density functional theory (DFT) calculations at the B3LYP and M06-2X levels of theory with the 6-311+G-(d,p) basis set, which reproduced the experimental structures with good accuracy. Using frontier molecular orbital analysis, two regimes were iden

SUBMITTER: Hernandez Tellez G 

PROVIDER: S-EPMC12593969 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature