In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the the...

In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose, first, the materials on both sides of the reaction were the geometric optimization, then, calculation related to the thermodynamic parameters were done on all them. Then, the va...

In order to shed more light on the effect of peripheral groups of porphyrin core intophysicochemical properties and DNA binding behavior of porphyrins, we have chosen toinvestigate solution properties and calf thymus DNA binding behavior of meso-tetrakis (4-Nbenzyl-pyridyl) porphyrin (TBZPyP) and its Mn (III), Co (III), Ni (II) and Cu (II) complexesderivatives have been studied in thermodynamic...

AbstractThe present work deals with studying the effect of solvent and temperature on solvolysis process using both pH-metric conductometric measurements. The pH conductivity different concentrations phenyl hydrazine hydrochloride in water (H2O), ethanol (EtOH) (EtOH-H2O) mixtures percentages EtOH; 30%, 50%, 70%, 100% (v/v) at temperatures from 293.15 to 308.15 K a step 5 were measured experime...

two newly-created water-soluble complexes of palladium(ii)/platinum(ii)-dithiocarbamate, [pd/pt(phen)(pyr-dtc)]no3 (phen = 1,10-phenanthroline and pyr-dtc = pyrrolidinedithiocarbamate) were synthesized. also, their chemical characteristics are reported in the current research paper. in these complexes, the dithiocarbamato ligand coordinates to pt(ii) or pd(ii) center with two sulfur atoms as bi...

the thermodynamic of the known and very effective catalytic system, hydrogen peroxide (h2o2) and methyltrioxorhenium (mto) is studied in different solvents using uv-visible spectroscopic method. the thermodynamic parameters (δg, δh and δs) for two equilibrium reactions, mto + h2o2 ⇌ a + h2o and a + h2o2 ⇌ b.h2o (a, [mere(o)2(o2)]; b.h2o, [mere(oh2)(o)(o2)2]), are determined. the obtained free e...

although extensive experimental work has been carried out during the last several years, experimental reaction rate constants are available only for hundreds of compounds. therefore, it is useful to develop a theoretical prediction method, which can be used to obtain estimates of the necessary kinetic parameters. one of the most successful approaches to predict chemical properties starting only...

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...