Origin of the unusual stability of B12 and B13(+) clusters.
A novel way to analyze the boron clusters is proposed in which the cluster is partitioned as inner and outer rings. Fragment molecular orbital analysis, based on this fragmentation, reveals that the delocalized valence electrons in B(12) and B(13)(+) clusters can be trifurcated as 6pi-6sigma(delo)-6sigma(3-ring), leading to triple aromaticity, which is unique to these clusters.
Department of Chemistry, McNeese State University, Lake Charles, Louisiana 70609, USA. kiran@mcneese.edu
Boggavarapu
B
Kiran
G Gopa
GG
Kumar
Minh T
MT
Nguyen
Anil K
AK
Kandalam
Puru
P
Jena