Synthesis, DFT band structure calculations, optical and photoelectrical characterizations of the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC)
Magdy A. Ibrahim; Nasser M. El-Gohary; Roushdy, N.; A.A.A. Farag; abdel halim, shimaa;
Abstract
Reaction of 4-methoxy-5-oxo-5H-furo[3,2-g]chromene-6-carboxaldehyde (1) with hydroxylamine hydrochloride resulted in ring transformation producing the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC). The structure was deduced based on its correct elemental analysis and spectral data (IR, 1H NMR, 13C NMR and mass spectra). The geometries of the HMOFCC were completely optimized by means of DFT-B3LYP/6-311++G (d,p) theoretical level. The ground state properties such as; total energy, the energy of HOMO and LUMO and Mulliken atomic charges were also determined. In addition, the two solvents; polar (methanol) and nonpolar (dioxane) were utilized to extract the electronic absorption spectra. The assignment of the detected bands was discussed by TD-DFT calculations. A cauliflower-like, as well as, needle-like leaves morphologies were observed using scanning electron microscope images. Two direct optical band gaps were extracted from the photon energy dependence of absorption coefficient at the band edges and found to be 1.16 and 2.56 eV. A characteristic emission peak of photoluminescence spectrum was observed and shifted depending on the solvent type. A remarkable rectification characteristic of HMOFCC/p-Si heterojunction confirms the diode-like behavior. The main important parameters like series resistance, shunt resistance and reverse saturation current show illumination dependence under influence of the illumination intensity range 20–100 mW/cm2. The heterojunction based HMOFCC showed phototransient properties under various illumination intensities which give the recommendation for the studied heterojunction in the field of optoelectronic device application.
Other data
Title | Synthesis, DFT band structure calculations, optical and photoelectrical characterizations of the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC) | Authors | Magdy A. Ibrahim ; Nasser M. El-Gohary; Roushdy, N.; A.A.A. Farag; abdel halim, shimaa | Keywords | ABSORPTION;6-Formylvisnagin;Ring transformation;TO-OFT theoretical investigation;UV-spectra;Spectral data;Optoelectronic application;MOLECULARLY IMPRINTED POLYMERS;SINGLE-OSCILLATOR MODEL;THIN-FILMS;AMORPHOUS-SEMICONDUCTORS;CHEMICAL BEHAVIOR;REFRACTIVE-INDEX;FUROCHROMONES;KHELLIN;DENSITY | Issue Date | 2017 | Publisher | Elsiever | Journal | Optical Materials | Volume | 73 | Start page | 290 | End page | 305 | ISSN | 0925-3467 | DOI | 10.1016/j.optmat.2017.08.017 | Scopus ID | 2-s2.0-85028384610 | Web of science ID | WOS:000414882000040 |
Attached Files
File | Description | Size | Format | |
---|---|---|---|---|
paper 1 ala.pdf | 4.05 MB | Unknown | View/Open |
Similar Items from Core Recommender Database
Items in Ain Shams Scholar are protected by copyright, with all rights reserved, unless otherwise indicated.