Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds

Currently, pyridine based derivatives (TFMPN, BPN, and APN) have been synthesized using the Suzuki Miyaura coupling reaction and their structural confirmation was ensured by various spectroscopic techniques like UV-Visible, NMR (1H and 13C), and single crystal X-ray diffraction (SC-XRD) studies. After structural elucidation the key electronic properties of the synthesized derivatives were investigated through DFT/TD-DFT approaches at the M06/6-31 G (d, p) functional. The FMOs analysis showed effective charge transmission from HOMO towards LUMO, additionally reinforced by TDM and DOS analyses. Global reactivity parameters (GRPs) verified high softness along with substantial reactivity in TFMPN, BPN, and APN. Moreover, the low values of binding energy (Eb = 1.022-1.778 eV) demonstrate a higher exciton dissociation rate along with better hole movement. Among the chromophores listed above, BPN is regarded as the best due to its lowest energy gap (4.628 eV), maximum absorption maxima (344.429 nm), and softness (0.216 eV) characteristics therefore, it exhibits effective key electronic properties among all entitled chromophores.