Technetium (Z = 43) is a transition metal element of particular interest, primarily due to the synergy of its radiolytic properties and rich coordination chemistry, which has been widely utilized in the field of radiopharmaceuticals. In particular, Tc(V) compounds exhibiting the (TcO)3+ core are important precursors to low-valent Tc complexes utilized for diagnostic imaging. The pentachloro-oxotechnetate(V) [TcOCl5]2- has previously been reported, but the crystal structure was unknown. In this work, the dipotassium oxopentachlorotechnetate, K2TcOCl5, was isolated as single crystals from the dissolution of (NH4)TcO4 in 0 �C 12M HCl and careful precipitation with KCl. The structure of this compound was determined using single-crystal X-ray diffraction and compared with the corresponding molybdenum and rhenium analogues. The K2TcOCl5 structure was also investigated using density functional calculations, which agreed with the crystallographic data. Oscillator strengths for the electronic transitions in the C4v-symmetry [TcOCl5]2- and [TcOCl4]- complexes were also calculated using time-dependent density functional theory and compared with the experimental UV-Vis spectrum.

X-Ray crystallographic and first-principles theoretical studies of K<sub>2</sub>TcOCl<sub>5</sub>

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

X-Ray crystallographic and first-principles theoretical studies of K2TcOCl5

X-Ray crystallographic and first-principles theoretical studies of K₂TcOCl₅