Dependence of the protonation constants of organic compounds on their molecular volume

An approach has been developed, which establishes a linear correlation between molecular parameters of organic compounds with account taken of atomic contributions. Relations between the energy of protonation of 395 organic compounds divided into four groups and their molecular volume were drawn. Th...

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Veröffentlicht in:Russian journal of general chemistry 2007-02, Vol.77 (2), p.234-240
Hauptverfasser: Zevatskii, Yu. E., Vlasov, E. A.
Format: Artikel
Sprache:eng
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Zusammenfassung:An approach has been developed, which establishes a linear correlation between molecular parameters of organic compounds with account taken of atomic contributions. Relations between the energy of protonation of 395 organic compounds divided into four groups and their molecular volume were drawn. The differences between the experimental and calculated values within each group did not exceed 4%.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363207020089