biostudies-literatureUnknown12(50)Farooq RHerein, 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-<i>o</i>-phenylenediamine (1) with various substituted benzaldehydes (2a-d). The structures of compounds were confirmed by spectroscopic techniques, <i>i.e.</i>, UV-visible, FT-IR, and NMR spectroscopy. The DFT-based analysis of entitled compounds was performed <i>via</i> 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 ofRSC advances32185-32196https://www.ebi.ac.uk/biostudies/studies/S-EPMC9645233biostudies-literatureSynthesis, nonlinear optical analysis and DFT studies of D-π-D and A-π-A configured Schiff bases derived from bis-phenylenediamine.PMC9645233Shafiq ZKhalid MMuhammad GKhan MUFarooq RCarmo Braga AAAl-Mhyawi SRBatool ZRagab AHfalseSynthesis, nonlinear optical analysis and DFT studies of D-π-D and A-π-A configured Schiff bases derived from bis-phenylenediamine.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-<i>o</i>-phenylenediamine (1) with various substituted benzaldehydes (2a-d). The structures of compounds were confirmed by spectroscopic techniques, <i>i.e.</i>, UV-visible, FT-IR, and NMR spectroscopy. The DFT-based analysis of entitled compounds was performed <i>via</i> 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 of2022-01-01T00:00:00Z2022 Nov2025-04-18T17:06:58.291Z2025-04-07T04:40:07.408ZS-EPMC96452333642570910.1039/d2ra05844h