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Effect of substituents on electron energy redistribution in uracil derivatives and their ionization in polar solvents
Author(s) -
Blagoy Y. U. P.,
Sheina G. G.,
Luzanov A. V.,
Silina L. K.,
Pedash V. F.,
Rubin Y. U. V.,
Leibina E. A.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180402
Subject(s) - uracil , chemistry , redistribution (election) , polar , ionization energy , ionization , electron density , quantum chemical , computational chemistry , reactivity (psychology) , electron , atom (system on chip) , atomic physics , organic chemistry , molecule , physics , quantum mechanics , medicine , dna , ion , biochemistry , alternative medicine , pathology , politics , political science , computer science , embedded system , law
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.