Tris(pyridine-2-carboxylato-K2-N,O) ruthenium(III) monohydrate: A DFT Study

The novel title compound, [Ru(C6H4NO2)3].H2O or [Ru(pyc)3].H2O, where (pycH) is pyridine-2-carboxylic acid obtained by the reaction of ruthenium(III) Chloride with (propane-1,3-diaminium)(pyridine-2,6-dicarboxylate) as proton transfer compound in aqueous solution under hydrothermal conditions is reported before. Structure of thiscompound, shows a very interesting phenomenon i.e. a catalytic reaction of CO2 elimination from starting diacids on ruthenium(III) center. The geometrical parameters of the Ru(pydc)3 complex and also the free ligand have been optimized with LDA and GGA:PW91 methods of density functional theory (DFT) for comparison using five basis sets as follows: DZ, DZP, TZP, TZ2P and QZ4P.

کلیدواژه ها:

Supramolecular Structure ، Computational Chemistry ، DFT