J Am Chem Soc 2005 Oct;127(39):13538-47
School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK.
Neutral and especially dianionic 6- and 12-vertex closo ortho-carboranes (o-carboranes) 1,2-R2-1,2-C2BnHn (R = H, CH3, NH2, OH, F, SiH3, PH2, SH, Cl, as well as e-, CH2-, NH-, O-, SiH2-, PH-, and S- exhibit extremely large variations (over 1 A!) of the cage CC distances, from 1.626 to 2.638 A, at the B3LYP/6-31G//B3LYP/6-31G DFT level. Read More