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C72: gaudiene, a hollow and aromatic all-carbon molecule†
Dage Sundholm
Physical Chemistry Chemical Physics Pub Date : 04/18/2013 00:00:00 , DOI:10.1039/C3CP51042E
Abstract

A new allotropic form of carbon is proposed. The molecular structure of a cavernous C72 molecule has been optimized at the density functional theory level. The structure belonging to the Oh point group was found to be a minimum on the potential energy surface. Current-density calculations show that the gaudiene molecule with formally 72 π electrons sustains strong diatropic currents when exposed to an external magnetic field.

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