Page 83 - Book of Abstracts 2020

8 Biannual Conference on Chemistry - CHEM 08
th

Electronic Structure, UV-Spectra and NLO Analysis of 5-[(4-Oxo-4H-
chromen-3-yl) methylidene]-4-oxo(thioxo)-6-thioxo-2-sulfido-1,3,2-
diazaphosphinanes:TD-DFT

Shimaa Abdel Halim * and Tarik E. Ali 2
1
1 Department of Chemistry, Faculty of Education, Ain Shams University,
Roxy, Cairo, Egypt, Department of Chemistry, Faculty of Science, King
2
Khalid University, Abha, Saudi Arabia
Email: shimaabdelhalim@edu.asu.edu.eg

ABSTRACT

The spectra of UV-Vis of 1,3,2-diazaphosphinines 1-4 were measured in
different solvents polar and non-polar. Quantum mechanical calculations
using DFT/B3LYB/6-311G (d,p) at level of theory were predict the

optimized geometry and dipole moment of these compounds in the
ground state theoretically predicted using. The results of 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 . TD-
DFT/B3LYP/6-311G(d,p) computations for compounds 1-4 to predict the
spectra of electronic absorption in methanol and dioxane utilizing a PCM.
The effect of solvents and substitutions on the electronic absorption
spectra of these compounds was investigated. The presence of
phosphorus and sulfur atoms had significant effects on both band maxima
and band intensity. The absorption bands observed for compounds 1-
3 undergo blue shift, while compound 4 showed red shift. The theoretical
spectra of compounds computed at CAM-B3LYP/6-311G (d,p) in gas
phase, methanol and dioxane reproduce those experimentally observed.
The natural bond orbital (NBO) analysis and second order perturbation
interactions between donor and acceptor MOs of the ground state showed
a localization and delocalization of electron density as well as
intermolecular charge transfer CT character of π-π* transitions. The
calculated at the same level of theory which NLO, α, Δα and first order β
were showed promising optical properties. The compounds have 3D-plots
of the molecular electrostatic potential (MEP) were analyzed to describe
the distribution of electronic density of orbital's which describing the
active sites of the molecules.
Keywords: UV-Vis spectra, TD-DFT, NBO and NLO analysis, 1,2,3-
diazaphosphinanes, chromone.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 82