Name
Abstract | ||
|---|---|---|
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 Kekule valence structures have been performed by the aid of the JSCHEM software package. |
Year | DOI | Venue |
|---|---|---|
2006 | 10.1021/ci600191b | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
Field | DocType | Volume |
Graph,Combinatorial chemistry,Algorithm,Software,Tessellation,Geometry,Mathematics | Journal | 46 |
Issue | ISSN | Citations |
6 | 1549-9596 | 1 |
PageRank | References | Authors |
0.41 | 0 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Aniela E. Vizitiu | 1 | 1 | 0.41 |
| Mircea V. Diudea | 2 | 69 | 11.26 |
| Sonja Nikolić | 3 | 15 | 4.22 |
| Dusanka Janezic | 4 | 205 | 34.72 |