Dependence of the reactivity of five-membered heterocycles on their structure. 3. Proton affinity of azoles and oxazoles

V. G. Andrianov; M. A. Shokhen; A. V. Eremeev

doi:10.1007/bf00480757

Dependence of the reactivity of five-membered heterocycles on their structure. 3. Proton affinity of azoles and oxazoles

V. G. Andrianov, M. A. Shokhen, A. V. Eremeev

Latvian Academy of Sciences

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Abstract

The proton affinity (PA) of a number of azoles and oxazoles was calculated by MNDO and STO-3G ab initio methods. In spite of the fact that these methods predict poorly the absolute values of the PA, a good correlation between the PA values calculated by STO-3G and the experimental values of PA as well as pK_a values exists. Correlation of the experimental values with MNDO results are much worse.

Original language	English
Pages (from-to)	423-425
Number of pages	3
Journal	Chemistry of Heterocyclic Compounds
Volume	25
Issue number	4
DOIs	https://doi.org/10.1007/bf00480757
State	Published - Apr 1989
Externally published	Yes

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abstract = "The proton affinity (PA) of a number of azoles and oxazoles was calculated by MNDO and STO-3G ab initio methods. In spite of the fact that these methods predict poorly the absolute values of the PA, a good correlation between the PA values calculated by STO-3G and the experimental values of PA as well as pKa values exists. Correlation of the experimental values with MNDO results are much worse.",

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AB - The proton affinity (PA) of a number of azoles and oxazoles was calculated by MNDO and STO-3G ab initio methods. In spite of the fact that these methods predict poorly the absolute values of the PA, a good correlation between the PA values calculated by STO-3G and the experimental values of PA as well as pKa values exists. Correlation of the experimental values with MNDO results are much worse.

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Dependence of the reactivity of five-membered heterocycles on their structure. 3. Proton affinity of azoles and oxazoles

Abstract

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