A quantum-chemical and correlation study of ionization of α,α′-dihydroxyanthraquinones

The participation of states with the predominant contribution of tautomeric anthraquinoid resonance structures in ionization of 1-hydroxy- and 1,4-, 1,5-, and 1,8-dihydroxy-9,10-anthraquinones was demonstrated by quantum-chemical and correlation methods. Solvation increases the probability of formation of such structures. The bands corresponding to anthraquinoid tautomers were revealed in the experimental absorption spectra of the ionized compounds. Published data on the pH dependence of the ratio of neutral molecules, monoanions, and dianions, obtained without taking into account tautomeric structures, require revision.

Authors
Editors
-
Publisher
-
Number of issue
12
Language
English
Pages
1925-1931
Status
Published
Department
-
Number
-
Volume
73
Year
2003
Organizations
  • 1 Russ. Univ. of Peoples' Friendship, Moscow, Russian Federation
Keywords
anthraquinone derivative; absorption spectroscopy; article; correlation analysis; drug structure; ionization; molecular dynamics; pH measurement; quantum chemistry
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/4/