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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.51A [2012] >
IJC-A Vol.51A(05) [May 2012] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.51A(05) [May 2012]
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