Premium
X‐ray Crystallographic and First‐Principles Theoretical Studies of K 2 [TcOCl 5 ] and UV/Vis Investigation of the [TcOCl 5 ] 2– and [TcOCl 4 ] – Ions
Author(s) -
Johnstone Erik V.,
Weck Philippe F.,
Poineau Frederic,
Kim Eunja,
Forster Paul M.,
Sattelberger Alfred P.,
Czerwinski Kenneth R.
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201201346
Subject(s) - chemistry , orthorhombic crystal system , rhenium , density functional theory , crystallography , molybdenum , crystal structure , x ray crystallography , single crystal , electronic structure , diffraction , inorganic chemistry , computational chemistry , physics , optics
Dipotassium pentachloridooxidotechnetate, K 2 [TcOCl 5 ], has been isolated as green single crystals by the dissolution of (NH 4 )TcO 4 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 Å 3 , orthorhombic, Pnma , Z = 4] and compared with the corresponding molybdenum and rhenium analogues. The structure of K 2 [TcOCl 5 ] 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 C 4 v complex anions [TcOCl 5 ] 2– and [TcOCl 4 ] – were also calculated by using time‐dependent density functional theory and compared with the experimental UV/Vis spectra.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom