Synthesis, nonlinear optical analysis and DFT studies of D-π-D and A-π-A configured Schiff bases derived from bis-phenylenediamine.

ABSTRACT: Herein, an integral approach has been made towards the exploration of electronic and structural parameters of four synthesized (DMA with an A-π-A configuration and DMM, DAM, and DMD with a D-π-D configuration) and one designed (DMB-D) novel Schiff base compounds. Bis phenylenediamine derivatives were prepared by condensation of 4,5-dimethyl-o-phenylenediamine (1) with various substituted benzaldehydes (2a-d). The structures of compounds were confirmed by spectroscopic techniques, i.e., UV-visible, FT-IR, and NMR spectroscopy. The DFT-based analysis of entitled compounds was performed via density functional theory utilizing the M06-2X functional in conjugation with the 6-311G(d,p) basis set to acquire geometrical parameters, natural bonding orbital (NBO), the density of

SUBMITTER: Farooq R 

PROVIDER: S-EPMC9645233 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature