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Modeling of substituent effects: self-parametrization, a case of interdependence of the coefficients, illustrated on the linear plus cross-term models

Abstract : The effect of one or several substituents X-i on a molecular property f (reaction rate, spectroscopic property, etc.) is often described in terms of substituent parameters lambda(i) (X) depending on the nature X of the substituent, and the position i of substitution. We call self-parametrization the case when the substituents are parameterized by the value lambda(i) (X) = f(i) (X) of f itself in the molecule monosubstituted by X in position i. On the example of the linear plus cross-term models, we show that self-parametrization implies that the coefficients of the model are interdependent. The theoretical relations between them are given, for equivalent or nonequivalent positions of substitution, and tested on measured acid-base equilibrium constants, and NMR coupling constants.
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https://hal.archives-ouvertes.fr/hal-01441421
Contributor : Jean-Baptiste Melmi <>
Submitted on : Thursday, January 19, 2017 - 5:12:33 PM
Last modification on : Saturday, November 3, 2018 - 10:00:04 AM

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B Blaive, J Ziegler. Modeling of substituent effects: self-parametrization, a case of interdependence of the coefficients, illustrated on the linear plus cross-term models. Journal of Mathematical Chemistry, Springer Verlag (Germany), 2001, 30 (1), pp.69-81. ⟨10.1023/A:1013105427633⟩. ⟨hal-01441421⟩

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