Synthesis of the New 1-(7-Methoxy-1-benzofuran-2-yl)-3-(4-methylphenyl)prop-2-en-1-one and Controlling of Spectroscopic, Optical and Conductivity Properties by Concentration.

Chalcone derivatives have an important place in science due to their different applications ranging from their semiconductor properties to biological properties. In this work 1-(7-methoxy-1-benzofuran-2-yl)-3-(4-methylphenyl)prop-2-en-1-one (2) has been prepared by condensation of 1-(7-methoxy-1-benzofuran-2-yl)ethanone with 4-methylbenzaldehyde in basic medium. The chemical structure of 2 was confirmed by elemental analysis, FT-IR, 1H NMR and 13C NMR. UV spectroscopic characteristics, absorption band edges, optical band gaps, refractive indices, environmental behaviors and conductivity properties of 2 in solutions at different concentrations were investigated in detail. With the concentration, we examined how the spectroscopic, optical and conductivity properties of 2 have changed and can be controlled.

A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives.

In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of methyl group (CH3) gives rise to a decrease in the bandgap of quinoline derivatives from 2.75 to 2.50 eV for 2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde (C7DMQCA) and 2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde (C8DMQCA), respectively. From dipole moment, the C7DMQCA has stronger intermolecular interaction which is comparable with the bandgap energies. The absorbance maxima are found between 313 nm (3.96 eV) and 365 nm (3.39 eV) for C7DMQCA and C8DMQCA. The refractive index and optical conductivity of the C7DMQCA are found to be higher than that of the C8DMQCA. Besides, the transmittance, angle of incidence and refraction, and (αhϑ)2curves were investigated in detail. Theoretical predictions are also compatible with experimental findings. The study shows the C7DMQCA has desirable properties such as lower optical bandgap, higher refractive index, and optical conductivity than the C8DMQCA.

Synthesis of non-peripherally tetra-substituted copper(ii) phthalocyanines: characterization, optical and surface properties, fabrication and photo-electrical properties of a photosensitive diode.

This study describes the synthesis and characterization of a non-peripherally tetra-substituted copper(ii) phthalocyanine bearing 4-(trifluoromethoxy)phenol groups. Some spectroscopic techniques such as FT-IR, 1H-NMR, 13C-NMR, MALDI-TOF, SEM and UV-vis were used to characterize the compounds. The novel molecule of 3-(4-(trifluoromethoxy) phenoxy) phthalonitrile (1) was confirmed and its molecular structure and supra-molecular dynamics were revealed by the analysis of single crystal X-ray diffraction measurements. Ligand (1) and its copper(ii) phthalocyanine (2) were theoretically examined via HF and B3LYP, M06-2X methods by using the 3-21G, 6-31G and sdd basis sets. The calculated values of IR, NMR and UV-Vis spectra for ligand (1) and its copper(ii) phthalocyanine (2) were compared with the experimentally obtained values. The absorbance and reflectance spectra, optical band gaps, refractive indices, and the optical and electrical conductivities of compound (2) for different concentrations were investigated in detail. We fabricated a photosensitive diode and investigated its photo-electrical properties under dark and light conditions.