A Computational Study of the NMR Chemical Shifts of Polynitropyrazoles
© 2025 The Author(s). Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - (2025) vom: 20. Okt. |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article 17O NMR GIAO/B3LYP/6–311++G(d,p) amino‐nitro intramolecular hydrogen bonds nitro‐1H‐pyrazoles solid‐state NMR effects |
| Zusammenfassung: | © 2025 The Author(s). Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. The 1H, 13C, 15N, and 17O chemical shifts of 91 nitro-1H-pyrazoles, as well as 1-amino-1H-pyrazole, were calculated using the Gauge-Invariant Atomic Orbital/Becke Three-parameter Lee-Yang-Parr [GIAO/B3LYP/6-311++G(d,p)] method. The majority of these compounds are polynitropyrazoles, including substituents such as N-nitro, C-nitro, and N-trinitromethyl groups. The calculated chemical shifts were compared with available experimental data using an empirical equation that relates absolute shieldings to chemical shifts. However, a new equation was required to accurately account for the oxygen atoms in the nitro groups. Additionally, some conformational studies were performed to better understand the chemical shifts, particularly those of the OH and NO2 substituents at position 1. Different statistical methods were used to analyze the calculated 15N chemical shifts |
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| Beschreibung: | Date Revised 21.10.2025 published: Print-Electronic Citation Status Publisher |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.70051 |