Structure of ruthenium complex in nitric acid solution estimated using DFT calculation

Kato, Akane* ; Kaneko, Masashi   ; Nakashima, Satoru*

Ruthenium is considered to exist as nitrosylruthenium nitrate complexes in nitric acid such as high-level radioactive liquid waste. We estimated the structures of ruthenium complexes by using density functional theory calculation. The structures were modeled as [Ru(NO)(NO)(HO)] (x = 1-4) with octahedral coordination sphere by using its analogous single-crystal structure and molecular modeling software. As the result, the geometries in which nitrate ions coordinate to the equatrial position of Ru-NO axis were thermodynamically the most stable for all the complexes with x = 1-4.