000			02830nam a2200301Ia 4500
005			20250223033109.0
008			231030s9999 xx 000 0 und d
049			_aDeposit
082			_a540
097			_aPh.D
099			_aCai01.12.11.Ph.D.2021.Ab.E
100			_aAbdelrahim Zayed Abdelsamad Moussa
245			_aElectronic structure, Spectra, Non-linear optical properties and Biological Activity of Some Chromene Derivatives _cAbdelrahim Zayed Abdelsamad Moussa ; Hussein Mohamed Ahmed Moustafa , Mohamed Elsayed Elshakre , Huwaida M. Elsayed Hassaneen
246			_aالتركيب الإلكتروني ، الطيف، الخواص الضوئية اللاخطية و النشاط البيولوجي لبعض مشتقات الكرومين
260			_c2021.
502			_aThesis (Ph.D.)-Cairo University - Faculty of Science - Department of Chemistry
504			_aBibliography: p. 174-185.
520			_aThe electronic structure of some 4H-benzo[h]chromene derivatives are investigated theoretically at the B3LYP/6-311++G (d,p) level of theory. The extent of delocalization and intramolecular CHARge transfer are estimated and discussed in terms of natural bond orbital analysis (NBO) and second order perturbation interactions between donor and acceptor MOs. The calculated EHOMO and ELUMO energies of the studied compounds can be used to calculate the global properties; chemical hardness (η), softness (S) and electronegativity (χ). The equilibrium geometries of the studied compounds are determined, and it was found that these geometries are non-planar. The calculated nonlinear optical parameters (NLO); polarizability (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The molecular electrostatic potential (MEP) and Local reactivity descriptors (fukui function) have been studied for the title compound and its derivatives at the same level of theory. Electronic spectra of 4H-benzo[h]chromene derivatives in different organic solvents such as 1,4-Dioxane and DiChloroEthane as non-polar solvents and Ethanol, Methanol and Acetonitrile as polar solvents, are investigated experimentally and theoretically using the time dependent density functional theory (TD-DFT) method at the B3LYP/6-311++G(d,p) level of the theory. The origin of the spectrum of the parent compound is found to be an additive one. The solvent effect is investigated experimentally and theoretically and a blue shift is discerned
650			_aChemistry
653			_aSpectra
700			_aMohamed Elsayed Elshakre
856			_uhttp://172.23.153.220/th.pdf
905			_aMohamady
942			_cTH _2ddc
999			_c163825 _d163825
336			_2rda content _atext
337			_2rdamedia _aUnmediated
338			_2rdacarrier _avolume