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- Title
X-ray Crystallographic and First-Principles Theoretical Studies of K<sub>2</sub>[TcOCl<sub>5</sub>] and UV/Vis Investigation of the [TcOCl<sub>5</sub>]<sup>2-</sup> and [TcOCl<sub>4</sub>]<sup>-</sup> Ions.
- Authors
Johnstone, Erik V.; Weck, Philippe F.; Poineau, Frederic; Kim, Eunja; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R.
- Abstract
Dipotassium pentachloridooxidotechnetate, K2[TcOCl5], has been isolated as green single crystals by the dissolution of (NH4)TcO4 in 12 M HCl at 0 °C and careful precipitation with KCl. The structure of this compound was determined by single-crystal X-ray diffraction analysis [ a = 13.0815(9), b = 9.8982(6), c = 6.7623(4) Å; V = 875.605 Å3, orthorhombic, Pnma, Z = 4] and compared with the corresponding molybdenum and rhenium analogues. The structure of K2[TcOCl5] was also investigated by density functional theory, and the results are in agreement with the crystallographic data. The oscillator strengths of the electronic transitions in the C4 v complex anions [TcOCl5]2- and [TcOCl4]- were also calculated by using time-dependent density functional theory and compared with the experimental UV/Vis spectra.
- Subjects
TECHNETIUM; RADIOPHARMACEUTICALS; X-ray crystallography; X-ray diffraction; MOLYBDENUM
- Publication
European Journal of Inorganic Chemistry, 2013, Vol 2013, Issue 7, p1097
- ISSN
1434-1948
- Publication type
Article
- DOI
10.1002/ejic.201201346