Rs. Ruoff, PREDICTION OF ENTHALPIES OF SUBLIMATION OF FULLERENES FROM 1ST-ORDER MOLECULAR CONNECTIVITY THEORY, Chemical physics letters, 208(3-4), 1993, pp. 256-258
The first-order molecular connectivity, 1chi(v), is determined for eac
h C2n (fullerene) and used to predict the enthalpy of sublimation, DEL
TAH(sub), of each C2n solid. The prediction is based upon a linear reg
ression fit of the enthalpies of vaporization of polycyclic aromatic h
ydrocarbons as a function of 1chi(v). For C60 and C70, the calculated
(and experimental) values - in kcal/mol - are C60: 40.8 (40.5) and C70
: 46.6 (45). The theory is also used to predict the van der Waals volu
me, V, of the fullerenes. It is evident that this simple approach work
s for DELTAH(sub) for C60 and C70, but it needs to be checked with exp
erimental data for the larger fullerenes.