Synthesis, Crystal Structure, Hirshfeld surface analysis and DFT studies of N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine.

Abstract We report the synthesis of a new Schiff base(N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine) 1; derived from the condensation of 4-methoxybenzaldehyde and 2,6-diisopropylaniline in 1:1 M ratio. The compound was elucidated by single-crystal X-ray diffraction, 13C, and 1H, NMR, FT-IR, UV-vis spectroscopies. The molecular geometries of the new Schiff base were investigated using the DFT/B3LYP method using 6-311++G (2d,2p) basis set. The optimized structures of the studied complexes are consistent with the finding of the X-ray analysis. In addition, Time-dependent density functional theory (TD-DFT) analysis was applied to shed more light on the manner of the electronic transitions determined in the UV-Vis spectra. Hirshfeld surface analyses for the compound were presented and discussed. The Experimental and theoretical result for geometric and spectroscopic parameters were in good agreement.