T(h)-symmetrical N8(C=C)6 and P8(C=C)6; an extraordinary contrast in heterofullerene stability.
[structure: see text]. T(h)-symmetrical P8(C=C)6, 1, is predicted to be a remarkably stable small heterofullerene with carbon atoms less pyramidal than in C60. T(h)-N8(C=C)6, 2, in sharp contrast, is strongly destabilized relative to T(h)-(HC)8(C=C)6. The causes of this extraordinarily large difference (nearly 1000 kJ x mol(-1) between 1 and 2 are explained.
Alder
R W
RW
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK. rog.alder@bris.ac.uk
Harvey
J N
JN
Schleyer
P R
PR
Moran
D
D