24 IPR isomers of fullerene C84: Cage deformation as geometrical characteristic of local strains

摘要: The structures of 24 IPR-isomers C84 fullerene with distributed single, double and delocalized bonds are presented. Obtained results fully supported by DFT quantum-chemical calculations electronic geometrical these isomers. Two reasons instability molecules their radical origin and/or high local strain. Distortion pentagons as well hexagons alternating single is the most significant parameter reflecting strain a molecule. These distortions measured maximal dihedral angles those cycles reach 20 degrees in mostly deformed pentagons. In contrast values p-bonds typical for stable Other geometric parameters such valence angles, sums between approximate planes fused rings have no marked influence on stability. development strain-related criteria stability will be helpful prediction which isomers might potentially observable experiment. V C 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 1055-1065, 2012