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Ru(py).sub.4./sub.Cl(NO)](PF.sub.6./sub.).sub.2./sub..0.5H.sub.2./sub.O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers

SYSNO ASEP	0337246
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Ru(py)₄Cl(NO)](PF₆)₂.0.5H₂O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers
Author(s)	Cormary, B. (FR) Malfant, I. (FR) Valade, L. (FR) Cointe, M.B.L. (FR) Toupet, L. (FR) Todorova, T. (FR) Delley, B. (CH) Schaniel, D. (DE) Mockus, N. (DE) Woike, T. (DE) Fejfarová, Karla (FZU-D) Petříček, Václav (FZU-D)_{RID, ORCID, SAI} Dušek, Michal (FZU-D)_{RID, ORCID, SAI}
Source Title	Acta Crystallographica Section B-Structural Science - ISSN 0108-7681 Roč. 65, - (2009), s. 612-623
Number of pages	12 s.
Language	eng - English
Country	DK - Denmark
Keywords	metastable phases ; photocrystallography ; density functional calculations ; x-ray diffraction ; Jana2006
Subject RIV	BM - Solid Matter Physics ; Magnetism
R&D Projects	GC202/07/J007 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z10100521 - FZU-D (2005-2011)
UT WOS	000281837700012
DOI	10.1107/S0108768109027207
Annotation	Structure analysis of ground state (GS) and two light-induced (SI and SII) metastable linkage NO isomers of Ru(py)4Cl(NO)](PF6)2.0.5H2O is presented. Illumination of the crystal by a laser with [lambda] = 473 nm at T = 80 K transfers around 92% of the NO ligands from Ru-N-O into the isomeric configuration Ru-O-N (SI). A subsequent irradiation with [lambda] = 980 nm generates about 48% of the side-on configuration Ru< N_O (SII). Heating to temperatures above 200 K or irradiation with light in the red spectral range transfers both metastable isomers reversibly back to the GS. The experimental results are compared with solid-state calculations based on density functional theory (DFT), which reproduce the observed structures with high accuracy concerning bond lengths and angles.
Workplace	Institute of Physics
Contact	Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579
Year of Publishing	2012

Number of the records: 1