Tautomerism of new az o-azomethine ligand in the gas phase a nd in solution: TD -DFT study of the electronic spectra and therm odynamic paramete rs

During the past d ecade, considerable attentions have been paid t o the study of tautomrtism of azo-az omethine ligands con taining hydroxyl gro ups [۱]. The presenceof azo/imino, phenol/imino and hydrazone/azo-enami none tautom erism in these ligands may influence consid erably in th eir unique photo-physical and pho to-chemical properties, which is in turn strongly influence d by severa l factors. As the matter of fact, th e tautomerism phenomena of azo-az omethines have been studied theoreticallyduring rec ent years [۲]. Also, Time- dependant density functional theory (TD-DFT) is o ne of the most accurate methods f or the investigation of large organic molecules and for the calculation of excitation energies and oscilla tor strengt hs and has recently witnessed a certain success in the investigati on of molecular systems with bulk solvation effects [۳]. As a new inquiry, in this study three main tautom ers compri sing of mentioned mixtu re have been assessed and studied in diverse aspects. Mean while, the time-dependant density functional theory (TD-DFT) was used for azo-azo methi ne tautomers in various media and gas phase, to characterize the excited-state energetic and associated electronic density distribution in H۲L ligand.

کلیدواژه ها:

Taut omerism ، TD -DFT ، Azo- Azomethi ne ، Thermodynamic stud ie