Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques fo

The synthesis, characterization and mesomorphic properties of two new series of triazine-core based liquid crystals have been investigated. The amino triazine derivatives were characterized by elemental analysis, Fourier transforms infrared (FTIR), 1HNMR and mass spectroscopy. The liquid crystalline properties of these compounds were examined by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). DSC and POM confirmed nematic (N) and columnar mesophase textures of the materials. The formation of mesomorphic properties was found to be dependent on the number of methylene unit in alkoxy side chains.

In recent years, polymeric nanomaterials have attracted much attention to the fields of optoelectronics and energy storage due to their unique properties. In this study, to improve limitations, such as moderate conductivity and limited stability of polyaniline (PANi), PANi /WO3 nanocomposites with different amounts of tungsten trioxide nanoparticles (2,5, 5 and 10 wt%) were synthesized and investigated. The samples were prepared using the rotation coating method and evaluated in structural tests (XRD, FTIR, FESEM), optical (UV-Visible, PL) and photosensitivity. The results showed that the presence of WO3 caused a gradual decrease in the energy band gap from 3.04 eV in pure PANi to 2.37 eV in the 10 wt% sample, which led to facilitating elec

Hydrogels are hydrophilic biocompatible polymers that can be used as a drug delivery material in different medical branches, including vital pulp therapy. The aim of this study is to characterize the physical and biological properties of the newly developed formula as a candidate direct pulp-capping material. The hydrogel composite was prepared from natural and synthetic origins (polyvinyl alcohol (PVA), hyaluronic acid (HA), and sodium alginate (SA)) with the incorporation of bioactive Moringa. Different formulas of hydrogel containing different concentrations were evaluated for physicochemical (FTIR, XRD, SEM, degradation, and swelling), mechanical (viscosity, folding endurance, film thickness), and biological (antioxidant, antibacterial,

This study discusses risk management strategies caused by pandemic-related (Covid-19) suspensions in thirty-six engineering projects of different types and sizes selected from countries in the middle east and especially Iraq. The primary data collection method was a survey and questionnaire completed by selected project crew and laborers. Data were processed using Microsoft Excel to construct models to help decision-makers find solutions to the scheduling problems that may be expected to occur during a pandemic. A theoretical and practical concept for project risk management that addresses a range of global and local issues that affect schedule and cost is presented and results indicate that the most significant delays are due to a

The gas sensing properties of Co₃O₄ and Co₃O₄:Y nano structures were investigated. The films were synthesized using the hydrothermal method on a seeded layer. The XRD, SEM analysis and gas sensing properties were investigated for Co₃O₄ and Co₃O₄:Y thin films. XRD analysis shows that all films are polycrystalline in nature, having a cubic structure, and the crystallite size is (11.7)nm for cobalt oxide and (9.3)nm for the Co₃O₄:10%Y. The SEM analysis of thin films obviously indicates that Co₃O₄ possesses a nanosphere-like structure and a flower-like structure for Co₃O₄:Y.

The sen