The standard enthalpy of formation of fullerene chloride C60Cl30

The First Experimentally Confirmed Isolated Pentagon Rule (IPR) Isomers of Higher Fullerene C98 Captured as Chlorides, C98(248)Cl22 and C98(116)Cl20

“…The chlorination pattern of C 1 ‐C 98 (116)Cl 20 contains four isolated C=C double bonds and a nearly isolated benzenoid ring as stabilizing substructures that are distributed non‐uniformly on the fullerene cage. DFT calculations of the chlorination enthalpy (per Cl atom) revealed the values of +3.3 kJ mol −1 for both C 98 chlorides relative to the chlorination enthalpy of D 3d ‐C 60 Cl 30 taken as a standard . This agrees with a general tendency of decreasing chlorination enthalpy with increasing number of Cl atoms attached to an IPR fullerene irrespective of the cage size.…”

Chlorination of Two Isomers of C86 Fullerene: Molecular Structures of C86(16)Cl16, C86(17)Cl18, C86(17)Cl20, and C86(17)Cl22

“…DFT calculations of formation energies of C 86 chlorides with known molecular structures were aimed to estimate the average energy of CCl bonds (the enthalpy of chlorination of the parent fullerene per Cl atom) and compare it with the standard value for D 3 d ‐C 60 Cl 30 , for which calorimetric measurements have been done 13. It was established that for all known IPR C 86 chlorides average CCl bond energy monotonously decreases with increasing number of attached Cl atoms.…”

The standard thermodynamic functions of fullerene chloride, C60Cl30

“…According to the X-ray data, the content of molecular chlorine was 9 ± 1 mol.% therefore the composition of the sample was C 60 Cl 30 Á0.09 Cl 2 , where the calculated contents of carbon and chlorine were 40.25% and 59.75% and the ratio C:Cl was 0.674. The contents of carbon and chlorine determined by the X-ray analysis were in good agreement with those found by chemical analysis (39.78 ± 0.5 and 59.41 ± 0.5)% and 0.670, accordingly [5]. A fragment of a crystal lattice of C 60 Cl 30 Á0.09 Cl 2 is shown in figure 1.…”

“…was calculated using the D f S m ðcrÞ value and the standard enthalpy of formation of the fullerene chloride determined by Papina et al [5] ( Table 3). The most part of the D f G m (cr) value at T = 298.15 K makes up by the term fÀTD f S m ðcrÞg ($85%).…”