Crystal and molecular structures of 3-amino-4-hydroxy benzenesulfonamide and its hydrochloride: Quantum-chemical study of their tautomerism

3-amino-4-hydroxy benzenesulfonamide and its hydrochloride have been isolated in the crystalline state. Their crystal and molecular structures are determined by X-ray diffraction. The equilibrium between neutral tautomeric forms of the 3-amino-4-hydroxy benzenesulfonamide molecule is studied within the approximation of density functional theory (B3LYP/aug-cc-pVDZ). The constants of acid-base equilibrium of 3-amino-4-hydroxy benzenesulfonamide are deter-mined using spectrophotometry. © 2013 Pleiades Publishing, Ltd.

Authors
Kovalchukova O.V. 1 , Strashnova S.B. 1 , Romashkina E.P. 1 , Strashnov P.V. 1 , Zaitsev B.E. 1 , Sergienko V.S.2
Journal
Crystallography Reports
Number of issue
2
Language
English
Pages
247-252
Status
Published
Link
External link
DOI
10.1134/S1063774513020120
Volume
58
Year
2013
Organizations
  • 1 Peoples Friendship University of Russia, Moscow 117198, Russian Federation
  • 2 Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow 119991, Russian Federation
Keywords
Crystalline materials; Equilibrium constants; Quantum chemistry; X ray diffraction; Acid-base equilibria; Benzenesulfonamide; Crystal and molecular structure; Crystalline state; Tautomeric forms; Molecular structure
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/2165/
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