ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 a mixture Hdz PPh3. The new Pd(II) has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, single-crystal X-ray diffraction. An diffraction s...

The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameter...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

CONTEXT Many synthetic bone materials have been introduced for repairing bone defects. AIM The aim of this study is to comparatively evaluate the efficacy of nano-hydroxyapatite (HA) and nano-bioglass bone materials with their traditional micro counterparts in repairing bone defects. MATERIALS AND METHODS In this prospective animal study, four healthy dogs were included. First to fourth pre...

Studies are reported of the upper critical fields of Nbo.53Tio.47-Ge multilayers consisting of thick Ge layers and varying-thickness Nbo.s3Tio.47 layers. Both the angular dependence and the temperature dependence of the upper critical fields indicate a dimensional crossover at a Nbo.s3Tio.47 layer thickness near 200 ~ . All the 2D samples display a cusplike upper critical field angular dependen...

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting phase with a Tc of 16.4 K, reported to have the NbO structure type. Results of total energy calculations show that it is in fact energetically unfavorable for...

The reaction between niobium atom and acetaldehyde has been investigated with a DFT approach. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction starts with the formation of a η-CH3CHO-metal complex followed by C−C, aldehyde C−H, methyl C−H and C−O bond activation. These reactions can lead to several different pro...

Electron energy loss spectra in conjunction with near-edge fine structures of purely stoichiometric niobium monoxide (NbO) and niobium pentoxide (Nb2O5) reference materials were recorded. The structures of the niobium oxide reference materials were checked by selected area electron diffraction to ensure a proper assignment of the fine structures. NbO and Nb2O5 show clearly different energy loss...

Ultra-low sulfur steel has excellent resistance to pitting and hydrogen-induced cracking, is mainly used for gas pipeline steel, drilling structural parts of offshore platforms. This study reveals the limiting aspects desulfurization at slag–metal interface from perspective experimental theoretical calculations. Based on XPS results, quantitative analysis shows that relative contents Si O are d...