A theoretical study of multinuclear coupling constants in pyrazoles
Author:
Publisher
Wiley
Subject
General Materials Science,General Chemistry
Reference41 articles.
1. GIAO ab initio calculations of nuclear shieldings of monosubstituted benzenes and N-substituted pyrazoles
2. A Multinuclear NMR Spectral Study of Parent Azoles and Benzazoles: Experimental Results and GIAO Ab initio Calculations
3. 1-Benzoylazoles: an experimental (NMR and crystallography) and theoretical study
4. Synthesis, 1H and 13C NMR Study of Pyrazoles Derived from Chiral Cyclohexanones (3-Methylcyclohexanone, Menthone, Pulegone, Dihydrocarvone and Carvone)
5. Protonation and phase effects on the NMR chemical shifts of imidazoles and pyrazoles: experimental results and GIAO calculationsElectronic supplementary information (ESI) available: absolute and relative shieldings calculated at the B3LYP/6-311++G**//B3LYP/6-311++G** level for compounds V to XXI as well as pyrazole and 3,5-dimethylpyrazole dimers, trimers and tetramers (420 shieldings). See http://www.rsc.org/suppdata/nj/b2/b210251j/
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2. The structure of four thallium tris(1H-pyrazol-1-yl)hydroborates in the solid state by X-ray crystallography and in solution by NMR and DFT-GIAO calculations;Inorganica Chimica Acta;2018-11
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4. Functionalized buta-1,3-diynyl- N -methylpyrazoles by sequential “diacetylene zipper” and Sonogashira coupling reactions;Tetrahedron Letters;2017-02
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