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Updated: Jul 26, 2026

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The prediction of the structure of technician (V) complexes using density-functional techniques
1Department of Radiology, University of Minnesota, Minneapolis 55455, USA.
Abstract:
Electronic structure calculations using the local-density functional method were shown to accurately reproduce the geometry of five oxo-Tc (V)-based radiopharmaceuticals containing a variety of donor ligands. Calculations were performed using the DGauss program on a Cray C90 supercomputer, requiring approximately 40 CPU h for each molecule. The predicted bond lengths were within +/- 0.04 A of the crystallographic coordinates, and bond angles within +/- 4 degrees. Root mean square (RMS) deviations between the predicted and crystallographic coordinates were less than 0.06, and visual inspection demonstrated nearly perfectly superimpossible structures.
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