Počet záznamů: 1

Revisiting B20H16 by means of a joint computational/experimental NMR approach

SYSNO ASEP	0354501
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Revisiting B20H16 by means of a joint computational/experimental NMR approach
Tvůrce(i)	Hnyk, Drahomír (UACH-T)_{SAI, RID, ORCID} Holub, Josef (UACH-T)_{SAI, RID, ORCID} Jelínek, T. (CZ) Macháček, Jan (UACH-T)_{RID, ORCID, SAI} Londesborough, Michael Geoffrey Stephen (UACH-T)_{SAI, RID, ORCID}
Zdroj.dok.	Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765 Roč. 75, č. 11 (2010), s. 1115-1123
Poč.str.	9 s.
Jazyk dok.	eng - angličtina
Země vyd.	CZ - Česká republika
Klíč. slova	boron ; Ab initio calculations ; NMR spectroscopy ; clusters
Vědní obor RIV	CA - Anorganická chemie
CEP	GAP208/10/2269 GA ČR - Grantová agentura ČR
CEZ	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000284230500004
DOI	10.1135/cccc2010073
Anotace	A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule.
Pracoviště	Ústav anorganické chemie
Kontakt	Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931
Rok sběru	2011

Počet záznamů: 1