Cationic closo‐carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?

• DOI: 10.1002/jcc.23176
• Publication Date: 2012-11-23T11:07:14Z
• Authors: Drahomír Hnyk; Elambalassery G. ...
• Keywords: Boranes; Cationic polymerization; Chemical shift; Carborane

Abstract 11 B and 13 C NMR spectra of so‐far experimentally unknown carbon‐rich cationic closo ‐carboranes 3 n – H + ( = 5, 6, 7, 10, 12) have been calculated at the GIAO‐MP2 level subsequently analyzed to reveal nature bonding in these potentially weakly coordinating cations. All previous rules derived for understanding borane derivatives can be applied realistically account corresponding shieldings. The correlated wavefunction 5 and, a lesser extent, 10 seems decisive when trying compute realistic shielding tensors, which is agreement with known dicarbaboranes. For other cluster dimensions noncorrelated wavefunctions also work well, particular relation observations strongly support fact that experimental availability unique clusters possible. © 2012 Wiley Periodicals, Inc.