PREDICTION OF ENTHALPIES OF SUBLIMATION OF FULLERENES FROM 1ST-ORDER MOLECULAR CONNECTIVITY THEORY

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.