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Analysis of 2D Maps Based on Similarity in DFT‑Calculated vs Experimental 13C–15N Spin Couplings for a Representative Sample of Conformationally Rigid and Structurally Fixed Nitrogen‑Containing Organic Compoundsстатья
- Авторы: Stanishevskiy Vladislav V., Shestakova Alla K., Chertkov Vyacheslav A.
- Журнал: Applied Magnetic Resonance
- Том: 53
- Год издания: 2022
- Издательство: Springer Verlag
- Местоположение издательства: Germany
- Первая страница: 1693
- Последняя страница: 1713
- DOI: 10.1007/s00723-022-01503-w
- Аннотация: In this work, we carried out an extended verification of the 13C–15N spin–spin couplingconstants as a new structural indicator of nitrogen-containing organic compounds.In this regard, we performed a quantum-chemical calculation (B3LYP withbasis set 6-311++G(2df,2p)) for a representative sample of 193 spin–spin couplingsfor the currently known literature experimental data on them in the conformationallyrigid and structurally fixed compounds. Comparison of theoretical couplings withexperimental ones shows a statistically significant good to excellent agreement. Aparallel analysis of the variability of the calculated values of 13C–15N spin bondswith the variability of experimental data within groups of related compounds turnedout to be practically useful. The approach developed can be used to quite reasonablydetermine the signs of spin–spin coupling constants 13C–15N. It can also provideimportant additional information for assigning 13C peaks in cases where this cannotbe done using standard NMR spectroscopy techniques.
- Добавил в систему: Чертков Вячеслав Алексеевич