| 论文标题 |
Structural, Electronic and Spectroscopic Properties of C50X12 (Cs, X = H, F, Cl): Which is More Stable Than C50X12 (D3, X = H, F, Cl) |
| 论文简介 |
A systemic density functional study has been performed for C50 isomers and their derivatives C50Cln.Through comparison of LUMO–HOMO energy gap, C X bond energy and reaction energy, we found that C50Cl10 (D5h) based on C50:271 is the most stable C50Cln compound. Besides C50Cl10 (D5h), we found a C50Cl12 with Cs symmetry based on C50:262 is more stable than the C50Cl12 (D3) compound studied by Lu et al. (J. Am. Chem. Soc. 126, 14871 (2004)). Since C50Cl12 (D3) compound has been actually synthesized in experiment, to motivate experimental research, the
structural, electronic and spectroscopic properties of C50X12 (Cs, X = H, F, Cl) have been studied by the first-principle calculation within density functional theory. The remarkable enlargement of the gap energy from C50:262 to C50X12 (Cs, X = H, F, Cl) implies that the chemical deriving could indeed enhance the stability of this non-IPR fullerene. The NMR spectra of C50X12 (Cs, X = H, F, Cl) are calculated at GIAO-B3LYP/6-31G(d) level with the geometries optimized at the same level.
Twenty-six types of carbon atoms are found in C50X12 (Cs, X = H, F, Cl). These compounds can be well distinguished by 13C NMR spectral signals. IR, Raman and optical absorption spectra have also be calculated with DFT or TD-DFT method, which can provide a verifying basis for the future experimental identification of these compounds. |
(创新港)
