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