Electronic structure of C40 possible structures

C-40 is a fullerene with a conformation that has been proposed as T-d, D-2d, D-4h and D-5d symmetry groups. The correct structure has not been determined because it has not been possible to isolate the molecule, but there have been several studies of minor fullerenes that include it. In this work we present a theoretical study at the GAUSSIAN 94 HF/3-21G level that gives answers about the principal differences between the mentioned structures and the possible thermodynamic stability of each one. Furthermore, we include a similar study on the new D-2h structure that we propose. (C) 1998 Elsevier Science B.V.