Počet záznamů: 1

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
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Ru(py)₄Cl(NO)](PF₆)₂.0.5H₂O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers
Tvůrce(i)	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}
Zdroj.dok.	Acta Crystallographica Section B-Structural Science - ISSN 0108-7681 Roč. 65, - (2009), s. 612-623
Poč.str.	12 s.
Jazyk dok.	eng - angličtina
Země vyd.	DK - Dánsko
Klíč. slova	metastable phases ; photocrystallography ; density functional calculations ; x-ray diffraction ; Jana2006
Vědní obor RIV	BM - Fyzika pevných látek a magnetismus
CEP	GC202/07/J007 GA ČR - Grantová agentura ČR
CEZ	AV0Z10100521 - FZU-D (2005-2011)
UT WOS	000281837700012
DOI	10.1107/S0108768109027207
Anotace	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.
Pracoviště	Fyzikální ústav
Kontakt	Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579
Rok sběru	2012

Počet záznamů: 1