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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
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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