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Effect of substituents on electron energy redistribution in uracil derivatives and their ionization in polar solvents

✍ Scribed by Y. U. P. Blagoy; G. G. Sheina; A. V. Luzanov; L. K. Silina; V. F. Pedash; Y. U. V. Rubin; E. A. Leibina

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 319 KB
Volume: 18
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560180402

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✦ Synopsis

Abstract

It is assumed that the chemical reactivity may be described in terms of the appropriate energy density calculated for each atom. Indices of energy density for deprotonization of uracil, 5‐nitro‐ and 5‐aminouracil are presented. The results of a quantum chemical calculation of the deprotonization energy are in qualitative agreement with experimental p__K__ and Δ__H__ values.

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