1. Icosahedral Carborane Cluster Rearrangements
Ortho 1,2-isomer
Meta 1,7-isomer
Para 1,12-isomer
DFT B3LYP/6-31G* IRC pathways
Triangular face rotation pathways (TFR)
MAF Durham Sept 2012

2. +59.9 kcalmol-1 with respect to ortho isomer
Transition state
+59.9 kcalmol-1 with respect to ortho isomer
Relative Energy
-16.3 kcalmol-1
0.0 kcalmol-1
Triangular face being rotated
1,2- ortho
1,7- meta

3. with respect to meta isomer
Transition state
+94.8 kcalmol-1
with respect to meta isomer
-16.3 kcalmol-1
-19.0 kcalmol-1
Triangular face being rotated
1,7- meta
1,12- para