Research Article
Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene
Table 1
Physical values of all new buckyballs were calculated with B3LYP/6-31G.
| | Molecules | Total energy a.u. | Enthalpy () Kcal·mol−1 | Entropy () Cal·mol−1·K−1 | EHOMO eV | ELUMO eV | Gap energy () eV |
| | Hydrogen molecule (H2) | −1.1755 | 7.847 | 31.132 | −11.8086 | +2.7235 | 14.5321 | | Corannulene | −767.9696 | 154.105 | 103.100 | −6.0170 | −1.5783 | 4.4387 | | Buckyball C60H2 (I) | −2286.0419 | 273.343 | 144.707 | −5.4453 | −3.9097 | 1.5356 | | Buckyball C60H2 (II) | −2286.1032 | 274.146 | 141.115 | −5.2806 | −3.9288 | 1.3518 | | Buckyball C60H2 (III) | −2286.0137 | 271.613 | 143.457 | −5.2747 | −4.2510 | 1.0237 | | Buckyball C60H2 (IV) | −2286.2397 | 277.261 | 139.157 | −5.8983 | −3.7968 | 2.1015 |
| | Coronene | −921.6885 | 185.772 | 115.845 | −5.4880 | −1.4049 | 4.0831 | | Buckyball C27 (I) | −2741.7592 | 304.289 | 157.722 | −4.9922 | −3.9154 | 1.0768 | | Buckyball C27 (II) | −2742.1237 | 315.328 | 151.394 | −5.2425 | −4.1043 | 1.1382 | | Buckyball C27 (III) | −2741.9284 | 316.535 | 149.671 | −5.0902 | −4.2567 | 0.8335 | | Buckyball C27 (IV) | −2742.1856 | 316.159 | 150.231 | −5.7024 | −3.3212 | 2.3812 |
| | Circulene | −1075.2072 | 216.027 | 132.547 | −5.1430 | −1.4348 | 3.7082 | | Buckyball C84H2 (I) | −3199.7795 | 372.282 | 180.179 | −5.2175 | −3.6338 | 1.5837 | | Buckyball C84H2 (II) | −3199.9262 | 374.865 | 176.142 | −5.2404 | −3.7780 | 1.4624 | | Buckyball C84H2 (III) | −3199.9163 | 374.917 | 174.315 | −5.0417 | −4.0741 | 0.9676 | | Buckyball C84H2 (IV) | −3200.2067 | 381.333 | 170.827 | −5.7372 | −3.8110 | 1.9262 |
|
|
