ab initio calculations

The process of the oxidation of DFA reagents in alkaline media was simulated by means of quantum-chemistry methods and chemometrics. Geometric and electronic characteristics of initial amines, intermediates and final products were calculated.

The structure of complexes of lanthanum cation with molecules of several organic acids (benzoic, salicylic, 4-sulfoamidbenzoic and sulfonic acid) was studied by means of the SBKJC ab initio basis. Changes in the geometry and electronic structure of the organic acids at their coordination with an lanthanum ion are considered.

The article presents the results of quantum chemical calculation of reactivity indices of nine substituted chromenopyrazoles that can be potentially used as ligands for light emitting complex compounds. The molecules chosen for our study contain several potential complexation centers (nitrogen atoms of pyrazol ring and oxygen atoms of chromene fragment) as well as additional chromophoric groups capable of facilitating the excitation energy transfer from ligand to central ion.