6th International Chemical Physics Congress was held in Şile,İstanbul on October 15-17, 2004.

Here is the abstract of my presentation at the Congress:

AZO-HYDRAZONE TAUTOMERISM IN AZO DYES: A DFT STUDY

A.S. Özen*, V. Aviyente
Department of Chemistry, Bogazici University, Istanbul, Turkey

Azo-hydrazone tautomerism in azo dyes has been modeled by using Density Functional Theory (DFT) and Atoms-in-Molecules (AIM) analysis of the electron density. Resonance assisted strong hydrogen bonding properties within the framework of electrostatic-covalent hydrogen bond model (ECHBM) were observed at the transition structure which is formed during the proton transfer reaction. The most stable tautomer was determined both for model compounds and for azo dyes Acid Orange 7 and Solvent Yellow 14. Bulk solvent effect was examined using the self-consisted reaction field model. The effect of sulfonate group substitution that is common in azo dyes was found to be minor in the azo hydrazone tautomerism. Special solute-solvent interactions will further be investigated for o-hydroxyl azo benzene after defining the first-solvation shell by molecular dynamics calculations.

...and here are some pictures from the meeting:

Chemical Physics VI pictures