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Now showing items 11-20 of 38
Electronic structure and optical properties of Schiff base hydrazone derivatives by solution technique for optoelectronic devices: Synthesis, experiment and quantum chemical investigation
(Elsevıer Scıence Bv, 2019)
In this study, electronic, optical and spectroscopic FT-IR, UV properties of new synthesized Schiff base hydrazone derivatives, 1-(4-nitrophenyl)-2-(4-phenoxybenzylidene)hydrazone and 1-(2,4-dinitropheny1)-2-(4-phenoxybe ...
Density functional theory design D-D-A type small molecule with 1.03 eV narrow band gap: effect of electron donor unit for organic photovoltaic solar cell
(Taylor & Francıs Ltd, 2017)
Six new low-band-gap copolymers of donor-donor-acceptor (D-D-A) architecture have been designed using density functional theory and time-dependent density functional theory methods in order to use them in organic photovoltaic ...
Structural and electronic properties of cyanide-coated fullerene C-20@(CN)(n) (n=0-20): An ab initio approach
(Sprınger Heıdelberg, 2016)
Density functional theory calculations at the LDA level have been performed to investigate the geometrical structure, stabilities and electronic properties of cyanide-coated fullerene C-20@(CN)(n), with n = 0-20 in the ...
Quantum Chemical Studies On Tautomerism And Basicity Behavior Of Some 1,2,4-Triazole Derivatives
(2010)
The acidity constants, relative stabilities, and tautomeric equilibrium constants of some 1,2,4-triazole derivatives were determined using the density functional theory (DFT) with the B3LYP method and 6- 311G(d,p) basis ...
Investigation on the interactions of E-4-methoxycinnamic acid with solvent: Solvatochromism, electric dipole moment and pH effect
(Elsevıer Scıence Bv, 2018)
The UV-vis absorption and steady state fluorescence spectra of E-4-methoxycinnamic acid (abbreviated as E4mCinA) have been recorded in serial solvents with different properties. Specific and non-specific solute solvent ...
Experimental and theoretical investigation of the molecular, electronic structure and solvatochromism of phenyl salicylate: External electric field effect on the electronic structure
(Elsevıer, 2017)
The UV-vis absorption and steady state fluorescence spectra of phenyl salicylate (abbreviated as PS) have been recorded in a series of non-polar, polar protic and polar aprotic solvents at room temperature and the obtained ...
Study on the electronic and photophysical properties of the substitute-((2-phenoxybenzylidene)amino)phenol derivatives: Synthesis, solvatochromism, electric dipole moments and DFT calculations
(Elsevıer Scıence Bv, 2017)
In this study, new substitute-((2-phenoxybenzylidene)amino)phenol derivatives were synthesized and characterized by elemental analysis, H-1 NMR,C-13 NMR and FT-IR spectra. The absorption and fluorescence spectra of the ...
Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field
(Elsevıer, 2017)
The optical absorption and steady-state fluorescence spectra of 4-heptyloxybenzoic acid (4hoba), 4-octyloxybenzoic acid (400ba) and 4-nonyloxybenzoic acid (4noba) liquid crystals have been measured in a series of different ...
Estimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods
(Elsevıer Scıence Bv, 2014)
The ground state (mu(g)) and excited state (mu(e)) dipole moments of the studied alpha-hydroxy phenylhydrazones are determined by using solvatochromism theory which is based on the variation of Stokes shift with solvent's ...
Solvatochromism and intramolecular hydrogen-bonding assisted dipole moment of phenyl 1-hydroxy-2-naphthoate in the ground and excited states
(Elsevıer, 2016)
Absorption and steady state fluorescence spectra of phenyl 1-hydroxy-2-naphthoate (abbreviated as PHN) have been recorded in a series of non-polar, polar protic and polar aprotic solvents at room temperature. The pH effect ...