Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part II. The effect of substitution at charge-bearing sites

Autor:	John L. Holmes, F. P. Lossing
Rok vydání:	1982
Předmět:	Bearing (mechanical) Chemistry Organic Chemistry Substitution (logic) Ionic bonding Charge (physics) General Chemistry Catalysis Standard enthalpy of formation Gas phase law.invention Ion Computational chemistry law Physical chemistry
Zdroj:	Canadian Journal of Chemistry. 60:2365-2371
ISSN:	1480-3291 0008-4042
DOI:	10.1139/v82-338
Popis:	The effects on ionic heats of formation of the multiple substitution of -CH3, -OH, or -OCH3 groups, in place of H atoms, are described. It is shown that for all three substituents, good linear correlations exist between ΔHf(ion) and the logarithm of the number of atoms in the ion (i.e. a quantity proportional to ionic size). The changes in ΔHf(ion) resulting from successive substitutions at a charge-bearing atom or π-system essentially depend only upon the specific nucleophilic character of the group and the size of the resultant ion. Examples are given of the utility of these correlations in estimating new ionic heats of formation.
Databáze:	OpenAIRE
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