Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/14059
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dc.contributor.authorGutman, Ivan-
dc.contributor.authorTošović, Jelena-
dc.contributor.authorRadenković, Slavko-
dc.contributor.authorMarković, Svetlana-
dc.date.accessioned2012-05-03T10:00:05Z-
dc.date.available2012-05-03T10:00:05Z-
dc.date.issued2012-05-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.identifier.urihttp://hdl.handle.net/123456789/14059-
dc.description690-694en_US
dc.description.abstractA 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.en_US
dc.language.isoen_USen_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.51A(05) [May 2012]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectAtom-bond connectivity indexen_US
dc.subjectHeat of formationen_US
dc.subjectAlkanesen_US
dc.titleOn atom-bond connectivity index and its chemical applicabilityen_US
dc.typeArticleen_US
Appears in Collections:IJC-A Vol.51A(05) [May 2012]

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