THEORETICAL STUDY OF THE USE OF NEW LIGANDS BASED ON BIPHENYL DERIVATES CONTAINING HYDRALAZINE AND ISONIAZIDE MOIETIES AS CHEMICAL SENSORS OF METAL IONS

ORMACHEA, CARLA M.; MANCINI, PEDRO M. E.; NORIEGA, PABLO; KNEETEMAN, MARÍA N.

Basel

Conferencia; The 21st International Electronic Conference on Synthetic Organic Chemistry; 2017

Metal ions are of great significance to the environment and biological system. Particularly, trivalent - iron, aluminium and chromium - and divalent - copper, mercury, cadmium, and zinc - cations are some of the more important. Recently we have report two new ligands derived from bis-vanillin, useful for discriminate between Fe3+, Al3+ and Cr3+.Considering these results, we present a theoretical study based on the Functional Density Theory related with structures of bis-vanillin derivatives contained a hydrazoline or isoniazide moiety into the complexation types of both ligands with M3+ cations. Moreover, we realize a predictive theoretical study to explore the ligands' complexation with M2+ cations. The optimized structures of the ligands and their cation complexes are presented and discussed.