inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

We compute the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules are also investigated by time-dependent DFT and compared with experiment. We analyze the structural distortion and...

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local global chemical activity factors. electronic behavior Poly (ɛ-caprolactone) was investigated theoretical quantum computation for purpose. Natural Bonding Orbital (NBO) analysis a powerful technique studying stabilization energy E(2), conjugated interactions, charge transfe...

The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles.  Natural bonding orbital analysis has been analyzed in terms...

We report a comparative study of reduced transition metal oxide clusters, M(3)O(8)(-) (M = Cr, W) anions and their neutrals, via anion photoelectron spectroscopy (PES) and density functional theory (DFT) and molecular orbital theory (CCSD(T)) calculations. Well-resolved PES spectra are obtained for M(3)O(8)(-) (M = Cr, W) at 193 and 157 nm photon energies. Different PES spectra are observed for...

The title compounds, rabdosinate and rabdosin B, were isolated from the leaves of Isodon japonica, and characterized by IR-NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO-13C) chemical shift values of the title compounds have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set. In addition, obtained results were relat...

in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...