adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...

objective during the last three decades sesquiterpenoid lactones have emerged as one of the largest groups of plant products with over 3000 naturally occurring substances known. the genus artemisia characteristically contains this biologically active type of secondary metabolites. with respect to increasing interest in the cytotoxic, antibiotic, phototoxic and antineoplastic activities of sesqu...

Previous studies suggested that micropore surface area (MiS) of bio-macromolecules of biomass constitutes an important factor that explains their preservation in soil, that is, the preservation against biological degradation. On the other hand it has been reported that biochemical catalysis are limited in theirs action by the very complex macroscopic and microscopic structure of cell walls that...

The structures of three NH-indazoles (3-methyl, 3-trifluoromethyl and 3-trifluoromethyl-4,5,6,7tetrafluoroindazoles) have been determined by X-ray crystallography. These three compounds, together with 3-methyl-4,5,6,7-tetrafluoroindazole, whose X-ray structure could not be determined, have been studied using multinuclear magnetic resonance spectroscopy, including solid-state CPMAS. They all are...

A mononuclear platinum(II) complex with two monodentate-S H4tg(-) ligands, [Pt(H4tg-κS)2(bpy)] (1), was newly synthesized by the reaction of [PtCl2(bpy)] (bpy = 2,2'-bipyridyl) with NaH4tg (NaH4tg =1-thio-β-d-glucose sodium salt) in water. Complex 1 reacted with additional [PtCl2(bpy)] in water to give an S-bridged dinuclear complex, [Pt2(μ2-H4tg-κ(1)S:κ(1)S)2(bpy)2](2+) ([2](2+)), in which a s...

A combination of X-ray crystallography, (6)Li, (15)N, and (13)C NMR spectroscopies, and density functional theory computations affords insight into the structures and reactivities of intervening aggregates underlying highly selective asymmetric alkylations of carboxylic acid dianions (enediolates) mediated by the dilithium salt of a C2-symmetric chiral tetraamine. Crystallography shows a trilit...

Abstract. The largest share of total soil organic carbon (OC) is associated with minerals. However, the factors that determine amount and turnover slower- versus faster-cycling components mineral-associated (MOC) are still poorly understood. Bioavailability MOC thought to be regulated by desorption, which can facilitated displacement mobilization competing ions. stability usually determined exp...