D. Babic et al., NOMENCLATURE AND CODING OF FULLERENES, Journal of chemical information and computer sciences, 35(3), 1995, pp. 515-526
Citations number
37
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
An algorithm for deriving IUPAC names of fullerenes is described. Seve
ral possible ways for coding of fullerenes are also discussed: the kno
wn spiral ring code and its modified version, the Weinberg code, the c
ode derived from the Eulerian trail, the code derived from the Brugess
er-Mani theorem, two others based on a Hamiltonian cycle and a Hamilto
nian path, and the code based on a path-cotree. A special nomenclature
for fullerenes and their derivatives is under consideration in CAS an
d IUPAC bodies, based upon a spiral passing through all atoms in a mol
ecule. Some isomers relevant for this scheme are pointed out: two high
ly symmetric isomers with no such spiral and one isomer with such a sp
iral in only one direction.