APPLICATION OF IGLO AND GIAO STRUCTURE NMR ANALYSES TO A NOVEL ISOMEROF THE DICARBAOCTABORANE(11) ANION, [ARACHNO-2,6-C2B6H11]-, PREPARED FROM THE REACTION OF CLOSO-1,6-C2B7H9 WITH FLUORIDE-ION
T. Onak et al., APPLICATION OF IGLO AND GIAO STRUCTURE NMR ANALYSES TO A NOVEL ISOMEROF THE DICARBAOCTABORANE(11) ANION, [ARACHNO-2,6-C2B6H11]-, PREPARED FROM THE REACTION OF CLOSO-1,6-C2B7H9 WITH FLUORIDE-ION, Journal of the American Chemical Society, 115(20), 1993, pp. 9210-9215
The structure of a new carborane anion [arachno-2,6-C2B6H11]-, prepare
d from the reaction of closo-1,6-C2B7H9 with tetrabutylammonium fluori
de in tetrahydrofuran, is determined from a combination of experimenta
lly observed B-11, 2D B-11-B-11, and C-13 NMR results and the applicat
ion of ab-Initio/IGLO/NMR and ab-Initio/GIAO/NMR methods. The skeletal
structure of the new ion is related to both the known C2B6H10 and the
proposed [2,3-C2B6H11]-ion, but with a single bridging hydrogen betwe
en the borons 3 (3k) and 4 (4k) of the six-atom open face, a BH2 group
at position 5 (3k), and a CH2 group at position 6 (3k). The 2D NMR ob
servations are consistent with the B-B bond distance trends derived fr
om ab Initio optimized geometries obtained at both the 3-21G and 6-31G
levels of theory.