Deeper insights into the density functional theory of structural, optical, and photoelectrical properties using 5-[(4-oxo-4H-chromen-3-yl) methylidene]-4-oxo (thioxo)-6-thioxo-2-sulfido-1, 3, 2-diazaphosphinanes

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound 1 range from − 11 to 125°. electronic parameter dipole moment these ground state theoretically analyzed computing HOMO LUMO pictures. Using frontier molecular orbital analysis, various spectroscopic chemical parameters are evaluated. Besides, absorption energies, oscillator strength, transitions 1,3,2-diazaphosphinines molecules derived TD-DFT/CAM-B3LYP/6-311++G computations utilizing, then CAM-B3LYP method “the Coulomb-attenuating bases” set spectra gas phase (TD-DFT) polarized split-valence 6-311++G (d, p) basis sets, addition, corrected linear response polarizable continuum model measured experimentally methanol cyclohexane indicate a good agreement observed (practically) UV–Vis spectra. electrostatic potential surfaces plots computed understand reactivity points.