Izvestiya of Saratov University.
ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)


semi-empirical calculations

Quantum Chemical Studies of Potential Associates in Europium (III) Alginate Solutions

Metal-alginate complexes (especially, lanthanide gels) are particularly interesting for medical and biological analysis due to their luminescent properties upon UV light excitation. Unfortunately, synthesis and further physical and chemical studies of such complexes is inhibited by their high cost. However, this problem can be solved by using quantum chemical methods to predict potential properties of lanthanide alginates based on the results of their geometry optimization and electronic structure calculation.