Structural elucidation of nitro-substituted five-membered aromatic heterocycles utilizing GIAO DFT calculations
Copyright (c) 2006 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 45(2007), 1 vom: 15. Jan., Seite 5-23 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Heterocyclic Compounds, 1-Ring Hydrocarbons, Aromatic Imidazoles Pyrazoles Pyrroles Thiophenes thiophene A 2134-99-8 |
| Zusammenfassung: | Copyright (c) 2006 John Wiley & Sons, Ltd. The GIAO (Gauge Including Atomic Orbitals) DFT (Density Functional Theory) method is applied at the B3LYP/6-31+G(d,p)//B3LYP/6-31+G(d), B3LYP/6-311++G(d,p)//B3LYP/6-31+G(d), B3LYP/6-311+G (2d,p)//B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p)//B3LYP/6-311++G(d,p) levels of theory for the calculation of proton and carbon chemicals shifts and coupling constants for 25 nitro-substituted five-membered heterocycles. Difference (1D NOE) spectra in combination with long-range gHMBC experiments were used as tools for the structural elucidation of nitro-substituted five-membered heterocycles. The assigned NMR data (chemical shifts and coupling constants) for all compounds were found to be in good agreement with theoretical calculations using the GIAO DFT method. The magnitudes of one-bond (1JCH) and long-range (nJCH, n>1) coupling constants were utilized for unambiguous differentiation between regioisomers of nitro-substituted five-membered heterocycles |
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| Beschreibung: | Date Completed 05.03.2007 Date Revised 09.02.2009 published: Print CommentIn: Magn Reson Chem. 2009 Jan;47(1):63-6. - PMID 18951367 Citation Status MEDLINE |
| ISSN: | 1097-458X |