Please use this identifier to cite or link to this item: http://nopr.niscair.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 (<img src='/image/spc_char/delta.gif' border=0><i style="">H</i><sup>°</sup><i style=""><sub>f</sub></i>). Moreover, the simple empirical formula <img src='/image/spc_char/delta.gif' border=0><i style="">H<sup>°</sup><sub>f  </sub></i>= – (<i style="">a+b</i><i style="">·ABC</i>), with <i style="">a</i> = 65.98, <i style="">b</i> = 20.37, reproduces the heats of formation with an accuracy comparable to that of high-level <i>ab</i> <i>initio</i> and DFT (MP2, B3LYP) quantum chemical calculations.
Description: 690-694
URI: http://hdl.handle.net/123456789/14059
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.51A(05) [May 2012]

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