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

SYSNO ASEP	0354501
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Revisiting B20H16 by means of a joint computational/experimental NMR approach
Author(s)	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}
Source Title	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
Number of pages	9 s.
Language	eng - English
Country	CZ - Czech Republic
Keywords	boron ; Ab initio calculations ; NMR spectroscopy ; clusters
Subject RIV	CA - Inorganic Chemistry
R&D Projects	GAP208/10/2269 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000284230500004
DOI	10.1135/cccc2010073
Annotation	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.
Workplace	Institute of Inorganic Chemistry
Contact	Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931
Year of Publishing	2011

Number of the records: 1