Reactivity of Acetanilides in the Alkaline Hydrolysis Reaction: Theory vs. Experiment - Archive ouverte HAL
Article Dans Une Revue Molecular Physics Année : 2009

Reactivity of Acetanilides in the Alkaline Hydrolysis Reaction: Theory vs. Experiment

Diana Cheshmedzhieva
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Sonia Ilieva
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Boriana Hadjieva
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Tsvetelina Trayanova
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Boris Galabov
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Résumé

The rate constants (at 25 °C) for the alkaline hydrolysis of a series of seven acetanilide derivatives were experimentally determined. The series included the parent compound of acetanilide and the following para substituents: CH3, OCH3, NH2, CHO, COCH3, NO2. The obtained kinetic data were then correlated with the following theoretically estimated reactivity indices: Mulliken and NBO atomic charges, the Parr electrophilicity index (...), and the electrostatic potential at the carbon and nitrogen atoms of the reaction center (VC, VN). A very good correlation between the logarithm of the rate constant, ln k, and ... values was established. Excellent correlations between VC and VN with ln k were found. The data obtained show that the model-independent electrostatic potential at the nuclei (EPN) provides a reliable quantitative approach in describing the reactivity of organic compounds.

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Dates et versions

hal-00513263 , version 1 (01-09-2010)

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Diana Cheshmedzhieva, Sonia Ilieva, Boriana Hadjieva, Tsvetelina Trayanova, Boris Galabov. Reactivity of Acetanilides in the Alkaline Hydrolysis Reaction: Theory vs. Experiment. Molecular Physics, 2009, 107 (08-12), pp.1187-1192. ⟨10.1080/00268970902799890⟩. ⟨hal-00513263⟩

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