Organic pi-conjugated compounds have attracted the interest of many researchers world wide due to their stability, high conductivity and intriguing optoelectrical properties. In this study, theoretical calculations were carried out to investigate the effect of electron-withdrawing and electron-donating groups at a different position on electronic properties, geometry and photophysical parameters of bithiophene and bipyridine ring linked by a single bond using density functional theory (DFT) and time dependent DFT (TD-DFT). The calculated energy gap (Eg) of the studied co-oligomers with substituents decreased with substituent strength. The reduction in the value of (1.54eV to 1.8eV) of the substituted co-oligomers compared with ...

In this study, single-phase bismuth ferrite (BiFeO3) was synthesized using hydrothermal method. The effect of KOH concentration and temperature during the reaction on morphology, particle size, and phase formation was investigated. Then, the structural properties of the samples were assessed using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), Fourier transform-infrared spectroscopy (FT-IR), and vibrating sample magnetometer (VSM) analysis. XRD analysis results revealed that the samples were fabricated in distorted rhombohedral perovskite structure with R3C space group. Also, BiFeO3 (BFO) was formed in a single-phase at 220 °C and 4M concentration of KOH. The magnetic properties of the optimal sample were determined by VSM analysis and very weak magnetic properties were observed in pure nanoparticles. Also, the optical properties and photocatalytic properties of the optimal sample were investigated by UV-visible and Photoluminescence (PL) analysis. The optical gap of BFO was recorded by 2.8 and its photocatalytic properties were investigated at three different pHs (2, 6, and 10) at a concentration of 20 ppm Congo red. The results demonstrated that BFO nanoparticles nearly destroyed dye structure after 120 min at pH = 2.

The main purpose of the current research was the synthesis of a novel nanomagnetic adsorbent modified with Thiol containing groups and investigating its adsorption behavior for effective elimination of heavy metal ions from environmental waters. To this end, first, the co-precipitation method was utilized to prepare Thiol-modified magnetite nanoparticles (NPs). Then, the surface of magnetic NPs was modified with Thiourea formaldehyde polymeric material, followed by purification and identification of the synthesized products. Finally, the efficiency and performance of the synthesized nanoparticles for heavy metal ions removal were investigated in the aqueous solution. The synthesis mechanism of modified nanomagnetic adsorbents were investigated and identified through various analyses including (FT-IR), (XRD), (SEM) and (VSM). The results indicated that modified nanomagnetic adsorbents were able to remove and extract the chromium (II) and cobalt (II) from aqueous solutions. Further, Langmuir and Freundlich adsorption isotherms were studied and the results showed that adsorption data of both analytes were fitted well with Langmuir isotherm. Thus, the single-layer adsorption mechanism and the homogeneous adsorbent surface can be considered.

Copper has been well-known for its antimicrobial properties, killing microorganisms and viruses. Scientific evidence attests the potential of copper and copper nanoparticle’s derived surfaces to combat microorganisms and viruses in the surrounding environment. Coronavirus disease 2019 has affected people’s life and undermined the economy worldwide. There are many preventive measures in practice to combat coronavirus disease as per local, national and/or World Health Organization (WHO) guidelines. However, with reference to the antibacterial and antiviral potential of copper and copper nanoparticles, respiratory face masks, phone cases and hand sanitizers are developed by incorporating copper and copper nanoparticles and made available in pandemic time. In this review, copper and copper nanoparticle’s derived preventive technologies are summarised and discussed in detail.

In this paper, quantum chemical calculations were performed on urea, cinnoline, and some cinnoline derivatives (1-8) at ab initio/HF/6-311G (d, p) level of theory using Gaussian09 and Gussview05 programs. Calculated optimized molecular structure, dipole moment (µ), polarizability (a), molecular electrostatic potential (MEP), and the ?rst order hyperpolarizability (ß) for hetero-aromatics 1 to 8, and urea (as a standard molecule) in three phases (gas phase, in presence of water and ethanol) were calculated. The effects of water and ethanol as solvents were taken into account with the aid of the polarizable continuum model (IEF-PCM). The optical properties of studied molecules are increasing in presence of solvents and their values have a direct relationship with the electric constants of solvents. There is a relationship between optical property and energy of the frontier molecular orbitals (FMOs), so these orbitals and the HOMO-LUMO energy gap (?E) were investigated. The nonlinear optical (NLO) materials are applied in optical devices, so they are very important. Since experimentally measurement of NLO property is hard, theoretical chemistry is useful in designing new NLO materials.

In this study, single-phase bismuth ferrite (BiFeO3) was synthesized using hydrothermal method. The effect of KOH concentration and temperature during the reaction on morphology, particle size, and phase formation was investigated. Then, the structural properties of the samples were assessed using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), Fourier transform-infrared spectroscopy (FT-IR), and vibrating sample magnetometer (VSM) analysis. XRD analysis results revealed that the samples were fabricated in distorted rhombohedral perovskite structure with R3C space group. Also, BiFeO3 (BFO) was formed in a single-phase at 220 °C and 4M concentration of KOH. The magnetic properties of the optimal sample were determined by VSM analysis and very weak magnetic properties were observed in pure nanoparticles. Also, the optical properties and photocatalytic properties of the optimal sample were investigated by UV-visible and Photoluminescence (PL) analysis. The optical gap of BFO was recorded by 2.8 and its photocatalytic properties were investigated at three different pHs (2, 6, and 10) at a concentration of 20 ppm Congo red. The results demonstrated that BFO nanoparticles nearly destroyed dye structure after 120 min at pH = 2.