TY - EJOUR
AU - Hussien, Shimaa Abdel Halim
PY - 2024
DA - February
TI - Experimental and theoretical electronic absorption spectra, optical, photoelectrical characterizations of 1, 2, 3-Thiazaphosphinine and 1, 2-Azaphospholes bearing a chromone ring: Solvatochromic effect and TD/DFT approach
T2 - International Journal of Nano Dimension (Int. J. Nano Dimens.)
VL - 12
L1 - https://oiccpress.com/international-journal-of-nano-dimension/article/experimental-and-theoretical-electronic-absorption-spectra-optical-photoelectrical-characterizations-of-1-2-3-thiazaphosphinine-and-1-2-azaphospholes-bearing-a-chromone-ring-solvatochromic-effec/
DO - 10.22034/ijnd.2021.681089
N2 - Geometry, global energetic and dipole moment of the studied structures 1-4 in the ground state are calculated using the DFT/B3LYB/6-311++G (d,p) level of theory.  It has been uncovered that compounds containing 1, 2, 3-thiazaphosphinine and 1, 2-azaphospholes bearing a Chromone ring structure displays noteworthy biological properties. The studied compounds 1-4 are non-planar, as indicated from the dihedral angles. Using frontier molecular orbital (FMO) analysis, various spectroscopic and quantum chemical parameters are evaluated. Besides, absorption energies, oscillator strength, and electronic transitions of 1, 2, 3-thiazaphosphinine and 1, 2-azaphospholes 1-4 molecules have been derived at TD-DFT/CAM-B3LYP/6-311++G (d, p) computations utilizing a PCM and measured in different solvents polar and non-polar experimentally in Uv-Vis spectra. The second-order perturbation interactions between donor and acceptor MOs of the ground state and the natural bond orbital (NBO) analysis show a localization and delocalization of electron density, intermolecular Charge Transfer CT character of n-π*, π-π* transitions. The calculated at the same level of theory which NLO, α, Δα and first order β were showed promising optical properties. For the understanding of reactivity points, the molecular electrostatic potential surfaces (MEPS) plots have been computed. All the calculations have been performed in the gas phase.
IS - 3
PB - OICC Press
KW - NLO and NBO analysis, Optoelectronic Application, Uv-Vis Spectra, 3-Thiazaphosphinine, 2-Azaphospholes, DFT/TD-DFT/ B3LYB/6-311++G (d, MEPS 
EN -