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

被引：2
|
作者：
Kovalchukova, O. V. [1 ]
Strashnova, S. B. [1 ]
Romashkina, E. P. [1 ]
Strashnov, P. V. [1 ]
Zaitsev, B. E. [1 ]
Sergienko, V. S. [2 ]
机构：
[1] Peoples Friendship Univ Russia, Moscow 117198, Russia
[2] Russian Acad Sci, Kurnakov Inst Gen & Inorgan Chem, Moscow 119991, Russia
来源：
CRYSTALLOGRAPHY REPORTS | 2013年 / 58卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
METAL-COMPLEXES; SULFA DRUGS; SULFANILAMIDE; SULFONAMIDES;
D O I：
10.1134/S1063774513020120
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
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.
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页码：247 / 252
页数：6
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