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http://nopr.niscpr.res.in/handle/123456789/40308| Title: | An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes |
| Authors: | Estrada, Ernesto Torres, Luis Rodriguez, Lissette Gutman, Ivan |
| Issue Date: | Oct-1998 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The atom-bond connectivity index (ABC), a novel graph theoretical invariant, based on the connectivity between atoms and bonds in a molecule, is proposed. This structure-descriptor is computed from the vertex and edge degrees, but in contrast to the original connectivity index of Randic - ABC does not reflect the extent of branching of the molecule. ABC is used to describe the heats of formation of alkanes, resulting in a good quantitative structure-property relationship (QSPR) model ( r = 0.9970). The model is interpreted in such a manner that the intercept and slope of the regression equation have a physical meaning. |
| Page(s): | 849-855 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.37A(10) [October 1998] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 37A(10) 849-855.pdf | 656 kB | Adobe PDF | View/Open |
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