Correlation Between Strain Energies of Proper Fullerenes and Their Topological Invariants. Part II. Fullerenes with Isolated Pentagons |
| |
Authors: | Ovidiu Ivanciuc Darko Babi Alexandra T Balabana |
| |
Affiliation: | Ovidiu Ivanciuc ,Darko Babić,,Alexandra T. Balabana |
| |
Abstract: | By selecting 5 or 6 parameters from the 14 possible topological parameters referring to the disposition of the 5- and 6-membered rings around each edge in a proper fullerene with isolated pentagons, it is possible to obtain good correlations with calculated (MM+) energies of fullerenes. The correlations were tested on all isomers of IPR fullerenes with 94 to 100 carbon atoms, and standard deviations around 2.5 kcal/mol were obtained. |
| |
Keywords: | |
本文献已被 InformaWorld 等数据库收录! |