The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H₂O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

Abstract Additive manufacturing has been recently emerged as an adaptable production process that can fundamentally affect traditional manufacturing in the future. Due to its manufacturing strategy, selective laser melting (SLM) is suitable for complicated configurations. Investigating the potential effects of scanning speed and laser power on the porosity, corrosion resistance and hardness of AISI 316L stainless steel produced by SLM is the goal of this work. When compared to rolled stainless steel, the improvement is noticeable. To examine the microstructure of the samples, the optical microscopy (OM), scanning electron microscopy (SEM), and EDX have been utilized. Hardness and tensile strength were us

  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

Background. “Polyetheretherketone (PEEK)” is a biocompatible, high-strength polymer that is well-suited for use in dental applications due to its unique properties. However, achieving good adhesion between PEEK and hydrophilic materials such as dental adhesives or cement can be challenging. Also, this hydrophobicity may affect the use of PEEK as an implant material. Surface treatment or conditioning is often necessary to improve surface properties. The piranha solution is the treatment of choice to be explored for this purpose. Methods. PEEK disks of 10 mm diameter and 2 mm thickness were used in this study. Those samples were divided into five groups (each group has five samples). The first is the control group, in which no