Retro-leapfrog and related retro map operations.
Operations on maps are well-known theoretical tools for transforming a given polyhedral tessellation. Several theoretical investigations of fullerenes, such as their pi-electronic structure and stability, need information on the original map which was transformed into a larger molecular structure. In this respect, retro-operations, particularly those of the most used leapfrog, chamfering, and capra operations, appear particularly useful in searching the associate graphs of fullerenes. A series of analyzed cages proved to be leapfrog transforms of smaller cages. This information was useful in understanding their closed pi-electronic structure and related properties including the local aromaticity. An index based on the optimized geometries enabled the evaluation of aromaticity of their various substructures. Pictorial images of the pi-electron distribution as the main Kekulé valence structures have been performed by the aid of the JSCHEM software package.
Vizitiu
Aniela E
AE
Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania.
Diudea
Mircea V
MV
Nikolić
Sonja
S
Janezic
Dusanka
D
D002244:Carbon / Q000737:chemistry; D002621:Chemistry / Q000379:methods*; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D012984:Software
D037741:Fullerenes; D002244:Carbon