Počet záznamů: 1
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
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SYSNO ASEP 0357024 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název 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 Tvůrce(i) Pennanen, T. O. (FI)
Macháček, Jan (UACH-T) RID, ORCID, SAI
Taubert, S. (FI)
Vaara, J. (FI)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 26 (2010), s. 7018-7025Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova transition-metal-complexes ; boron hydride derivatives ; correlation-energy Vědní obor RIV CA - Anorganická chemie CEP LC523 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GAP208/10/2269 GA ČR - Grantová agentura ČR CEZ AV0Z40320502 - UACH-T (2005-2011) UT WOS 000279098300015 DOI 10.1039/b923891c Anotace 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. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2011
Počet záznamů: 1