ESTAC 9 - 9th European Symposium on Thermal Analysis and Calorimetry, August 27-31, 2006, Kraków, Poland.

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Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design

A DFT study on bioactive and model sulfonamides is presented with the aim of determining the factors affecting the acidity of the sulfonamido group and its implication for the design of suitable sulfonamide prodrugs.
More details: Tetrahedron, 61 (2005) 2705-2712.

Density Functional Theory study on the thermodynamic properties of aminophenols

Which experimental standard enthalpies of formation are the most accurate? Are those from Nuñez et al. or those due to Sabbah and Gouali? Which conformation is the most stable for 2-aminophenol, i.e., that with a N---H-O or that with a N-H---O hydrogen bond (figure)? The answers are given in this paper.
More details: Int. J. Quant. Chem. 101 (2005) 860-868

ESOR 10 - 10th European Symposium on Organic Reactivity, July 25-30, 2005, Roma, Italy.

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MEDICTA 2005 - 7th Mediterranean Conference on Calorimetry and Thermal Analysis, July 2-6, 2005, Thessaloniki, Greece.

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Thermodynamics 2005, April 6-8, 2005, Sesimbra, Portugal.

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Thermochemistry of small organo-sulfur compounds from ab initio calculations

Several themodynamic properties of small organo-sulfur compounds and their application in future works are presented and discussed.
More details: J. Phys. Chem. A 108 (2004) 11684-11690

7^o Encontro Nacional de Química-Física, 5 a 7 de Maio de 2005, Porto, Portugal.

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11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, September 11-15, 2005, Geneva, Switzerland.

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I International Congress of Energy Engineering and Environmental Management, May 18-20, 2005, Portalegre, Portugal.

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Density Functional Theory Study of Co, Rh and Ir Atoms Deposited on the alpha-Al₂O₃(0001) Surface

The three TM atoms prefer to bind the 3-fold hollow oxygen sites and the adsorption is accompanied by some reduction of the substrate. Co and Ir maintain the number of unpaired electrons as in the free atoms whereas a spin quenching is observed for Rh.
More details: J. Phys. Chem. B 108 (2004) 15671-15678.

Kinetics and Mechanism of Hydrolysis of N-Acyloxymethyl Derivatives of Azeditin-2-one

The pH-independent, acid-catalyzed and base-catalyzed hydrolyses of N-acyloxymethylazeditin-2-ones are analyzed. It is found that these take place at the ester function via formation of an exocyclic beta-lactam iminum ion.
More details: J. Org. Chem. 69 (2004) 3359-3367.

On the geometric structure of the (0001) hematite surface

The influence of the size of a slab model, number of relaxed surface layers and various computational approaches on the geometric relaxation of a hematite surface is explored.
More details: Surf. Sci. 558 (2004) 4-14.