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Ferrocene-like iron bis(dicarbollide), [3-Fe-III-(1,2-C2B9H11)(2)](-). The first experimental and theoretical refinement of a paramagnetic B-11 NMR spectrum

SYSNO ASEP	0357024
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Ferrocene-like iron bis(dicarbollide), [3-Fe-III-(1,2-C2B9H11)(2)](-). The first experimental and theoretical refinement of a paramagnetic B-11 NMR spectrum
Author(s)	Pennanen, T. O. (FI) Macháček, Jan (UACH-T)_{RID, ORCID, SAI} Taubert, S. (FI) Vaara, J. (FI) Hnyk, Drahomír (UACH-T)_{SAI, RID, ORCID}
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 12, č. 26 (2010), s. 7018-7025
Number of pages	8 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	transition-metal-complexes ; boron hydride derivatives ; correlation-energy
Subject RIV	CA - Inorganic Chemistry
R&D Projects	LC523 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GAP208/10/2269 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000279098300015
DOI	10.1039/b923891c
Annotation	Nuclear magnetic resonance (NMR) of paramagnetic molecules (pNMR) provides detailed information on the structure and bonding of metallo-organic systems. The physical mechanisms underlying chemical shifts are considerably more complicated in the presence of unpaired electrons than in the case of diamagnetic compounds. We show that this combined theoretical and experimental analysis constitutes a firm basis for the assignment of experimental B-11 NMR chemical shifts in paramagnetic metallaboranes. In the calculations, the roles of the different physical contributions to the pNMR chemical shift are elaborated, and the performance of different popular exchange-correlation functionals of density-functional theory as well as basis sets, are evaluated. A dynamic correction to the calculated shifts via first-principles molecular dynamics simulations is found to be important. Solvent effects on the chemical shifts were computed and found to be of minor significance.
Workplace	Institute of Inorganic Chemistry
Contact	Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931
Year of Publishing	2011

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