Please use this identifier to cite or link to this item:
http://nopr.niscpr.res.in/handle/123456789/14059| Title: | On atom-bond connectivity index and its chemical applicability |
| Authors: | Gutman, Ivan Tošović, Jelena Radenković, Slavko Marković, Svetlana |
| Keywords: | Theoretical chemistry;Atom-bond connectivity index;Heat of formation;Alkanes |
| Issue Date: | May-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | A critical re-examination confirms that the atom-bond
connectivity index (ABC) is well reproducing the heats of
formation of alkanes ( H°f). Moreover, the simple empirical
formula
H°f = – (a+b·ABC), with a = 65.98, b = 20.37, reproduces the heats of formation with an accuracy comparable to
that of high-level ab initio and DFT (MP2, B3LYP) quantum
chemical calculations. |
| Page(s): | 690-694 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.51A(05) [May 2012] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 51A(5) 690-694.pdf | 316.62 kB | Adobe PDF | View/Open |
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