Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations

It is shown that gas-phase heats of formation of homologous odd-electron organic cations can be well represented by an equation of the form ΔH f [ion] +*  = A − Bn + C/n, where A, B, and C are constants and n is the total number of atoms in the molecule. Values for A, B, and C have been determined f...

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Bibliographic Details
Published in:Canadian journal of chemistry 1981-01, Vol.59 (1), p.80-93
Main Authors: Holmes, John L, Fingas, Mervin, Lossing, F. P
Format: Article
Language:English
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Summary:It is shown that gas-phase heats of formation of homologous odd-electron organic cations can be well represented by an equation of the form ΔH f [ion] +*  = A − Bn + C/n, where A, B, and C are constants and n is the total number of atoms in the molecule. Values for A, B, and C have been determined for the linear homologous series: alkanes, olefins, alkynes, alkanols, aliphatic ethers, aliphatic aldehydes, aliphatic ketones, alkanoic acids, alkyl chlorides, bromides, and iodides. For each of these series, correction terms for chain branching, double-bond position, and asymmetry effects are also given. These equations can be applied to molecules containing 40 or more atoms. The data base for this work is also presented.
ISSN:0008-4042
1480-3291
DOI:10.1139/v81-014