Structures of carborane cations derived from the reaction of 2-propyl cation with diborane: DFT/IGLO/GIAO-MP2/NMR investigations of alkylborane and alkylcarborane patterns

Authors
Rasul, G Prakash, GKS Field, LD Olah, GA Williams, RE
Citation
G. Rasul et al., Structures of carborane cations derived from the reaction of 2-propyl cation with diborane: DFT/IGLO/GIAO-MP2/NMR investigations of alkylborane and alkylcarborane patterns, J ORGMET CH, 614, 2000, pp. 195-201
Citations number
14
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
JOURNAL OF ORGANOMETALLIC CHEMISTRY
ISSN journal
0022328X → ACNP
Volume
614
Year of publication
2000
Pages
195 - 201
Database
ISI
SICI code
0022-328X(200012)614:<195:SOCCDF>2.0.ZU;2-4
Abstract
Structures of carborane cations derived from the reaction of 2-propyl catio n with diborane have been re-investigated by the DFT/IGLO/GIAO-MP2/NMR meth od. Based on the results the earlier proposed compound, arachno-Me2CBH4+ (4 ) was not obtained. The carborane, arachno-MeC2BH7+ (5) (3.4 kcal mol(-1) m ore stable than 4) is a better candidate for the second species observed. ( C) 2000 Elsevier Science B.V. All rights reserved.