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

Abstract

The first-order molecular connectivity, 1chi(v), is determined for each C2n (fullerene) and used to predict the enthalpy of sublimation, DELTAH(sub), of each C2n solid. The prediction is based upon a linear regression fit of the enthalpies of vaporization of polycyclic aromatic hydrocarbons 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 volume, V, of the fullerenes. It is evident that this simple approach works for DELTAH(sub) for C60 and C70, but it needs to be checked with experimental data for the larger fullerenes.