Theoretical investigation on the mechanism and kinetics of the OH‒initiated atmospheric degradation of p-chloroaniline: Addition of ∑3O and isomerization of peroxy radicals.

Atmospheric oxidation of the p-chloroaniline-OH adduct [CHClNH-OH] (AD-C2) by ∑3O and internal isomerization processes of peroxy radical [CHClNH-OH]-O are theoretically investigated at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ level of theories. Potential energy surfaces (PESs) for the most efficient pathways indicated that the oxidation process begins via the complexation of individual reactants in syn mode forming PRCy-iOO-syn (y = 2,5) in an exothermic and endogenic step. The syn mode addition is favored over the anti one due to the formation of internal hydrogen bond between the hydroxyl and peroxy groups.

Theoretical investigation on the mechanism and kinetics of the OH‒initiated atmospheric degradation of p-chloroaniline via OH‒addition and hydrogen abstraction pathways.

Atmospheric oxidative degradation of p-chloroaniline (PCA) initiated by OH has been studied theoretically at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ levels, coupled with kinetic calculations using the RRKM/ZCT method over the temperature range of 250-350 K. The calculations exhibit that the OH addition and hydrogen atom abstraction pathways are thermodynamically favorable. RRKM results revealed that the atmospheric oxidation of PCA is dominated by OH addition to the C1 and C2 atoms and hydrogen atom abstraction from amino group.

Sulfonated calixarene modified Poly(methyl methacrylate) nanoparticles:A promising adsorbent for Removal of Vanadium Ions from aqueous media.

The poly (methyl methacrylate) (PMMA)-based nanoparticle was synthesized by surfactant-free emulsion polymerization method and then post modified with Calixarene using (3-Aminopropyl)triethoxysilane organo-silane as a linker after OH-treatment. The prepared structure was applied for efficient adsorption of Vanadium ions in the aqueous solution after characterization by FT-IR, SEM, TEM, DLS, and EDX. Additional investigations discovered that the prepared adsorbent has a good capacity to adsorb vanadium ions.

Effect of chrysin omega-3 and 6 fatty acid esters on mushroom tyrosinase activity, stability, and structure.

The estreification of chrysin with α-Linolenic acid (complex I) and linoleic acid (complex II) poly unsaturated fatty acids resulted to design of new mushroom tyrosinase (MT) inhibitors. Thermodynamic parameters of enzymes, including the melting point (T ) and ∆G values, were obtained from thermal and chemical denaturation curves. Complexes I and II showed a competitive inhibitory effect on MT with K values of 0.

Capability of parasulfonato calix[6]arene, as an anion dopant, and organic solvents in enhancing the sensitivity and loading of glucose oxidase (GOx) on polypyrrole film in a biosensor: a comparative study.

In this study, the effects of two solvents (acetonitrile and water) and an anion dopant (para sulfonato calix[6]arene ((C[6]S)(-6))), on the manufacturing and properties of a polypyrrole (Ppy)-based, glucose oxidase amperometric biosensor were studied. Pyrrole was polymerized using galvanostatic mode in two different solvents, and the effect of (C[6]S)(-6) was studied in aqueous solution. The morphology of the obtained polypyrrole films was studied by scanning electron microscopy (SEM).

Interaction modes and absolute affinities of α-amino acids for Mn2+: a comprehensive picture.

Manganese is involved as a cofactor in the activation of numerous enzymes as well as the oxygen-evolving complex of photosystem II. Full understanding of the role played by the Mn(2+) ion requires detailed knowledge of the interaction modes and energies of manganese with its various environments, a knowledge that is far from complete. To bring detailed insight into the local interactions of Mn in metallopeptides and proteins, theoretical studies employing first-principles quantum mechanical calculations are carried out on [Mn-amino acid](2+) complexes involving all 20 natural α-amino acids (AAs).

Comparison of 4-chloro-2-nitrophenol adsorption on single-walled and multi-walled carbon nanotubes.

The adsorption characteristics of 4-chloro-2-nitrophenol (4C2NP) onto single-walled and multi-walled carbon nanotubes (SWCNTs and MWCNTs) from aqueous solution were investigated with respect to the changes in the contact time, pH of solution, carbon nanotubes dosage and initial 4C2NP concentration. Experimental results showed that the adsorption efficiency of 4C2NP by carbon nanotubes (both of SWCNTs and MWCNTs) increased with increasing the initial 4C2NP concentration. The maximum adsorption took place in the pH range of 2-6.

Molecular dynamic study of human prion protein upon D178N mutation: new perspective to H-bonds, salt bridges and the critical amino acids.

The molecular dynamics simulation method was used to investigate the structural details for human prion protein (PrPN) and its D178N mutant (PrPM). Root-mean-square fluctuations (RMSFs) and the root-mean-square deviations (RMSDs) showed an increase in the flexibility and high dynamic plasticity of PrPM. Average Total energy for PrPM and PrPN sequentially was -2.

Optically active: microwave-assisted synthesis and characterization of L-lysine-derived poly (amide-imide)s.

L-lysine hydrochloride was transformed to ethyl L-lysine dihydrochloride. This salt was reacted with trimellitic anhydride to yield the corresponding diacid (1). Microwave-assisted polycondensation results a series of novel Poly (amide-imide)s (PAI (a-i)).

Effects of 5-year interventions on cardiovascular risk factors of factories and offies employees of isfahan and najafabad: worksite intervention project-isfahan healthy heart program.

Background: Effects of 5-year interventions of Worksite Intervention Project from Isfahan Healthy Heart Program on cardiovascular risk factors of factories and offices employees were studied in Isfahan and Najafabad (intervention area) compared to Arak (control area).

Methods: We had especial interventions for nutrition, physical activity and smoking as well as hypertension and obesity screening systems in all offices and factories, and other risk factors screening systems whenever possible. Before and after the interventions, questionnaires containing demographic and other required data were completed for the two populations; height, weight and blood pressure (BP) were measured and a fasting and 2h blood sample was taken for the measurement of blood sugar (BS) and lipid levels.

{6,6'-Dieth-oxy-2,2'-[2,2-dimethyl-propane-1,3-diylbis(nitrilo-methyl-idyne)]diphenolato}(2-eth-oxy-6-formyl-phenolato)cobalt(III)-ethanol-water (1/1/1).

The asymmetric unit of the title compound, [Co(C(23)H(28)N(2)O(4))(C(9)H(9)O(3))]·C(2)H(5)OH·H(2)O, comprises one complex mol-ecule, a water mol-ecule of crystallization and an ethanol mol-ecule of crystallization, which is disordered over two positions with a ratio of refined site occupancies of 0.567 (10):0.433 (10).

{1,1'-[2,2-Dimethyl-propane-1,3-diylbis(nitrilo-methyl-idyne)]di-2-naphtholato}nickel(II).

In the title Schiff base complex, [Ni(C(27)H(24)N(2)O(2))], the Ni(II) atom shows a slightly distorted square-planar geometry. The dihedral angle between the mean planes of the two aromatic rings is 6.16 (6)°.

Process evaluation of a community-based program for prevention and control of non-communicable disease in a developing country: The Isfahan Healthy Heart Program, Iran.

Background: Cardiovascular diseases are the most common cause of mortality in Iran. A six-year, comprehensive, integrated community-based demonstration study entitled Isfahan Healthy Heart Program (IHHP) conducted in Iran, and it started in 2000. Evaluation and monitoring are integrated parts of this quasi-experimental trial, and consists of process, as well as short and long-term impact evaluations.

The effect of ring size on vibrational spectroscopy and hydrogen bonding properties for the complexes between small ring carbonyl compounds with HF and HCl: theoretical analysis.

The effect of the molecular structure on the properties of C = O...

μ-2,3,5,6-Tetra-2-pyridylpyrazine-κN,N,N:κN,N,N-bis-[(methanol-κO)(nitrato-κO,O')(nitrato-κO)cadmium(II)].

The title complex, [Cd(2)(NO(3))(4)(C(24)H(16)N(6))(CH(4)O)(2)], displays a centrosymmetric dinuclear structure, in which the 2,3,5,6-tetra-2-pyridinylpyrazine (tppz) ligand links two Cd ions separated by 7.323 (4) Å. Each Cd(II) center is seven-coordinated by three N-atom donors of tppz in one plane, by two O atoms nearly normal to this plane, and by two O atoms 0.

Solid-phase extraction and spectrophotometric determination of mercury with 6-mercaptopurine in environmental samples.

A highly selective, sensitive and rapid method for the determination of trace amounts of inorganic mercury based on the reaction of Hg (II) with 6-mercaptopurine and the solid phase extraction of the complex on C18 membrane disks was developed. The 6-mercaptopurine selectively reacts with Hg (II) to form a complex in the pH range of 5-8. This complex was preconcentrated by solid phase extraction with C18 disks.