A novel Mn-containing conducting metallopolymer obtained by electropolymerization in aqueous solution of a tetranuclear oxo-bridged manganese complex

The [Mn(4)(IV)O(5)(terpy)(4)(H(2)O)(2)](6+) complex shows great potential for electrode modification by electropolymerization using cyclic voltammetry. The electropolymerization mechanism was based on the electron transfer between dx(2)-y(2) orbitals of the metallic center and p pi orbital of the ligand.

Electrochemical Reduction Using Glassy Carbon Electrode in Aqueous Medium of a Potential Anti-Chagas Drug: NFOH

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous medium

Intramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.

A theoretical study on cytosine tautomers in aqueous media by using continuum models

B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction field theory with two continuum methods. Relative stabilities and optimized geometries have been calculated for the tautomers and compared with experimental data. The present results show the importance of electrostatic solvent effects in determining observable properties of the cytosine tautomers. The amino-oxo form (C1) is the most abundant tautomer in aqueous media while the other amino-oxo form (C4) is the most energetically favored when solvent effects are included. These results can be justified by the larger values of the dipole moments for both C1 and C4 tautomers. Theoretical and experimental results of the harmonic vibrational frequencies and rotational constants show good agreement. (C) 2000 Elsevier B.V. B.V. All rights reserved.

The Growing Impact of Niobium in Organic Synthesis and Catalysis

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Thermal analysis of an enriched flame incinerator for aqueous residues

The use of oxygen to enrich the combustion air can be an attractive technique to increase capacity of an incinerator originally designed to operate with air, If incinerator parameters such as operation temperature, turbulence level and residence time are fixed for a certain fuel supply rate, it is possible to increase the residue consumption rate using enriched air. This paper presents the thermal analysis for operation with enriched air of an aqueous residue experimental incinerator. The auxiliary fuel was diesel oil. The theoretical results showed that there is a considerable increase in the incineration ratio up to approximately 50% of O-2 in the oxidiser. The tendency was confirmed experimentally. Thermal analysis was demonstrated to be an important tool to predict possible incinerator capacity increase. (C) 2005 Published by Elsevier Ltd.