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

摘要

We report the synthesis of a new Schiffbase(N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine) 1; derived from the condensation of 4-methoxybenzaldehyde and 2,6-diisopropylaniline in 1:1 mole ratio. The compound was elucidated by single-crystal X-ray diffraction, C-13, and H-1, NMR, FTIR, UV-vis spectroscopies. The molecular geometries of the new Schiffbase were investigated using the DFT/B3LYP method using 6-311++G (2d,2p) basis set. The optimized structure of the studied compound is 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. (C) 2021 Elsevier B.V. All rights reserved.