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Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods
- 1.0326458 - ÚOCHB 2010 RIV CZ eng J - Journal Article
Lepšík, Martin - Srnec, Martin - Hnyk, Drahomír - Grüner, Bohumír - Plešek, Jaromír - Havlas, Zdeněk - Rulíšek, Lubomír
Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods.
Collection of Czechoslovak Chemical Communications. Roč. 74, č. 1 (2009), s. 1-27. ISSN 0010-0765
R&D Projects: GA MŠMT LC523; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40320502
Keywords : boranes * boron clusters * halogenations * DFT * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.856, year: 2009
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.
Permanent Link: http://hdl.handle.net/11104/0173559
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