Icosahedral Carborane Cluster Rearrangements

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Presentation transcript:

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

+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

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