The structure of 4,5,6,7-tetrafluoro-1H-benzotriazole in solid state and in solution

被引：0

作者：

Santa Maria, Dolores ^{[1
]}

Claramunt, Rosa M. ^{[1
]}

Alkorta, Ibon ^{[2
]}

Elguero, Jose

Javier Zuniga, Fco. ^{[3
]}

机构：

[1] Univ Nacl Educ Distancia, Fac Ciencias, Dept Quim Organ & Bioorgan, Senda Rey 4, E-28040 Madrid, Spain

[2] CSIC, Ctr Quim Organ Lora Tamayo, Inst Quim Med, Juan Cierva 3, Madrid 28006, Spain

[3] Univ Basque Country, Fac Ciencias & Tecnol, Dept Fis Mat Condensada, Apdo 644, E-48080 Bilbao, Spain

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2016年 / 192卷

关键词：

Benzotriazole; Tautomerism; F-19; NMR; X-ray diffraction analysis; DFT calculations; CENTER-DOT-F; INTERMOLECULAR INTERACTIONS; MOLECULAR-STRUCTURES; NMR-SPECTROSCOPY; CHEMICAL-SHIFTS; TAUTOMERISM; HALOGEN; BENZOTRIAZOLE; PYRAZOLES; C-13;

D O I：

10.1016/j.jfluchem.2016.10.013

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

This work reports the behavior in solution and in the solid-state of the title compound, a known but neglected benzotriazole. In solution, we have measured the prototropic barrier corresponding to the N1H/N3H tautomerism. In the solid-state, we have determined the X-ray molecular structure and the NMR chemical shifts. For both states and both properties (geometry and chemical shifts), theoretical calculations at the B3LYP/6-311++G(d,p) level proved invaluable. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：98 / 104

页数：7

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