0491036 - FZÚ 2019 RIV NL eng J - Článek v odborném periodiku
Schwendt, P. - Gyepes, R. - Chrappová, J. - Němec, I. - Vaněk, Přemysl
Order-disorder phase transition in the peroxidovanadium complex NH4 [VO(O)(2)(NH3)].
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 200, Jul (2018), s. 110-115. ISSN 1386-1425. E-ISSN 1873-3557
Institucionální podpora: RVO:68378271
Klíčová slova: vibrational spectra * solid-state computation * peroxido complex * phase transition * crystal structure
Obor OECD: Inorganic and nuclear chemistry
Impakt faktor: 2.931, rok: 2018

Complex NH4WO(O-2)(2)(NH3)] (1) undergoes an order-disorder phase transition at T-c similar to 258 K. This transition is accompanied by change in the space group of the orthorhombic lattice and also by significant structural rearrangements of the constituent molecules, which are pertinent mostly to their NH4+ ions and their ammonia ligands. The low-temperature solid state IR and Raman spectra of 1 were corroborated by solid-state computations that employed Gaussian functions as the basis set. Results of these computations yielded excellent agreement with experimental data. On the curves of temperature dependence of vibrational modes, the phase transition is expressed by an abrupt change of the slope above T-c.
Trvalý link: http://hdl.handle.net/11104/0285111