Bw. Clare et Dl. Kepert, FULLERENE HYDRIDES BASED ON SKEW PENTAGONAL PYRAMIDAL ARRANGEMENTS OFHYDROGEN-ATOMS, Journal of molecular structure. Theochem, 363(2), 1996, pp. 179-190
Following experimental and theoretical studies on fullerene bromides i
n which discrete skew pentagonal pyramidal arrangements of bromine ato
ms can be observed, similar structures have been investigated for the
fullerene hydrides. Pairs of hydrogen atoms are considered to add to s
ix-membered. carbon rings in either an ortho or para arrangement, comp
ared with only ortho in previous studies. A number of structures have
been found which are more stable than any previously reported, based o
n the single skew pentagonal pyramidal C60H6, the double skew pentagon
al pyramidal C60H12, and the triple skew pentagonal pyramidal C60H18.