C72: gaudiene, a hollow and aromatic all-carbon molecule

Dage Sundholm
2013 Physical Chemistry, Chemical Physics - PCCP  
This journal is c the Owner Societies 2013 Phys. Chem. Chem. Phys., 2013, 15, 9025--9028 9025 Cite this: Phys. Chem. Chem. Phys., 2013, 15, 9025 C 72 : gaudiene, a hollow and aromatic all-carbon molecule † Dage Sundholm* A new allotropic form of carbon is proposed. The molecular structure of a cavernous C 72 molecule has been optimized at the density functional theory level. The structure belonging to the O h point group was found to be a minimum on the potential energy surface. Current-density
more » ... calculations show that the gaudiene molecule with formally 72 p electrons sustains strong diatropic currents when exposed to an external magnetic field. † Electronic supplementary information (ESI) available: The Cartesian coordinates (in bohr) of gaudiene. See
doi:10.1039/c3cp51042e pmid:23644573 fatcat:xl4y4ttlknaethkhkjfcrj2sfa