CORRELATION BETWEEN ENERGIES OF PROPER FULLERENES AND THEIR TOPOLOGICAL INVARIANTS - PART 1 - FULLERENES WITH ABUTTING PENTAGONS

For all constitutional isomers of proper fullerenes with N = 50 and 60 carbon atoms, correlations for molecular mechanics-derived energies w ith r around 0.98 were developed by multilinear regression using four to six molecular descriptors. The descriptors are based on the sizes a nd disposition of polygons surrounding each edge. By treating separate ly the 1812 C-60 isomers and the 271 C-50 isomers, standard deviations around 4.2 and 3.3 kcal/mol, respectively, were obtained; if one comb ines all these isomers and if one includes the number of carbon atoms as an additional descriptor, standard deviations s of about 4.0 kcal/m ol result. For systems with N < 50 carbon atoms, the correlations are less good.