Number of the records: 1
Thiocyanation of closo-Dodecaborate B12H12 2-. A Novel Synthetic Route and Theoretical Elucidation of the Reaction Mechanism
- 1.0346285 - ÚOCHB 2011 RIV US eng J - Journal Article
Lepšík, Martin - Srnec, Martin - Plešek, Jaromír - Buděšínský, Miloš - Klepetářová, Blanka - Hnyk, Drahomír - Grüner, Bohumír - Rulíšek, Lubomír
Thiocyanation of closo-Dodecaborate B12H12 2-. A Novel Synthetic Route and Theoretical Elucidation of the Reaction Mechanism.
Inorganic Chemistry. Roč. 49, č. 11 (2010), s. 5040-5048. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT LC512; GA MŠMT LC523; GA AV ČR IAAX00320901
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40320502
Keywords : thiocyanation * closo-dodecaborate * reaction mechanism * theoretical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.326, year: 2010
Novel and more convenient synthetic route for the thiocyanation of B12 H12 2- is presented in which /in situ /generated thiocyanogen (SCN)2 is used as the reagent. The synthesized disubstituted product B12 H10 (SCN)2 -2- is exclusively the /meta/ positional isomer as confirmed by the X-ray crystallographic analysis. The quantum chemical calculations yielded a clear and consistent picture of the electrophilic substitution (S-E ) reaction mechanism of the thiocyanation of B12H12 2- , thus broadening our understanding of boron hydride reactivity.
Permanent Link: http://hdl.handle.net/11104/0005968
Number of the records: 1