Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods

Lepšík, Martin; Srnec, Martin; Hnyk, Drahomír; Grüner, Bohumír; Plešek, Jaromír; Havlas, Zdeněk; Rulíšek, Lubomír

doi:https://dx.doi.org/10.1135/cccc2008189

Number of the records: 1

Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods

1.

SYSNO ASEP	0326458
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods
Author(s)	Lepšík, Martin (UOCHB-X)_{RID, ORCID} Srnec, Martin (UOCHB-X)_RID Hnyk, Drahomír (UACH-T)_{SAI, RID, ORCID} Grüner, Bohumír (UACH-T)_{RID, SAI, ORCID} Plešek, Jaromír (UACH-T) Havlas, Zdeněk (UOCHB-X)_{RID, ORCID} Rulíšek, Lubomír (UOCHB-X)_{RID, ORCID}
Number of authors	7
Source Title	Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765 Roč. 74, č. 1 (2009), s. 1-27
Number of pages	27 s.
Language	eng - English
Country	CZ - Czech Republic
Keywords	boranes ; boron clusters ; halogenations ; DFT ; ab initio calculations
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC523 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000265420500001
DOI	10.1135/cccc2008189
Annotation	The exo-substituent effects in halogenated icosahedral B12H122- (B12) and octahedral B6H62- (B6) closo-borane skeletons were studied both experimentally and theoretically. Namely, we investigated experimentally the halogenation reactions of B12 and attempted to explain the observed ratios between the two obtained di-substituted products (meta:ortho - 4:1) by calculating their thermodynamic stabilities using the DFT/B3LYP method.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2010

Number of the records: 1