Chemical Physics Letters, Vol.424, No.1-3, 139-141, 2006
Enhanced energetic stability and optical activity of symmetry-reduced C-60
Quantum chemical calculations establish that small distortions from the perfectly spherical I-h symmetry of C-60 to lower symmetries are energetically feasible. A D-3d symmetry structure proved to be the lowest energy structure, almost 0.9 kcal/mol lower than the Ih conformation. Activations of otherwise I-h silent modes, the IR G(u) at 1465 cm(-1), and the Raman G(g) around 1530 cm(-1) may require the assignments of previously identified combinations modes as fundamentals in the new structure. A recent observation attributing resonance Raman band at 281 cm(-1) as due to distortions to either D-3d or D-5d structures of C-60 in solution is discounted. (c) 2006 Elsevier B.V. All rights reserved.