The relation between spectroscopic observables and the detailed metal-ligand bonding features in chelation complexes is addressed using both experimental and state-of-the-art theoretical and computational methods. We synthesized and characterized a set of six nickel dicarbonyl complexes of general formula [Ni(CO)2(PP)], where PP is an atropoisomeric chelating diphosphine ligand. The analysis of...

We calculate the effective Lagrangian for a magnetic field in spinor, scalar and vector QED. Connections are then made to SU(NC) Yang–Mills theory and QCD. The magnetization and the corresponding effective charge are obtained from the effective Lagrangian. The renormalized vacuum magnetization will depend on the renormalization scale chosen. In the absence of any natural scale, it is thus of li...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

use of fossil energy provides greenhouse gases emissions and therefore global warming phenomenon and the incidence of further consequences such as expanding deserts and blasting the dust storms in the middel east, including iran. taking advantage of renewable energy is the most appropriate solution to prevent greenhouse gas emissions. ahvaz region in the southwest of with a population of 133812...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

this study has been investigated, the effects of three different polar polyacrylamides (anionic, cationic, and nonionic) on asphaltene deposition in porous media. all experiments were carried out in various dead oil flow rates (0.2, 0.1 and 0.02 cc/min) and different polymer concentrations (500, 2500, 4000 ppm). the results indicated that asphaltene precipitation was affected by the presence of...

synthetic water soluble acrylamide-based polymers have wide range of ap-plications  in  the  feld  of  soil  establishment  and  non-desertifcation.  in  this research, the acrylamide-based anionic polyelectrolytes were prepared by  solution polymerization. the polymerization was carried out using aibn as a radical initiator and at different degrees of anionic charges ranging between 10% and 30...

  This paper presents a modeling study of a CNG Homogenous Charge Compression Ignition (HCCI) engine using single-zone and multi-zone combustion models. Authors' developed code could be able to predict engine combustion and performance parameters in closed part of the engine cycle. As detailed chemical kinetics is necessary to investigate combustion process in HCCI engines, therefore, GRI-m...

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...