The parameters of the multiplet structure of the NMR spectra of [¹⁵N]indole and their relationship with the molecular electronic structure

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发表日期：

2024年9月1日

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Alla K. Shestakova,
Vladislav V. Stanishevskiy,
Vyacheslav A. Chertkov

摘要

The fine multiplet structure of the ¹H NMR spectrum and the proton-coupled ¹⁵N NMR spectrum of indole was solved. A complete set of ¹H–¹H and ¹H–¹⁵N coupling constants for [¹⁵N]indole in CD₃CN solution was acquired with high accuracy. Ab initio quantum-chemical calculations of coupling constants with the DFT/B3LYP method showed a high level of agreement between the calculated and experimental values. The obtained data could serve as a reliable starting point for establishing the structure of new nitrogen-containing aromatic heterocycles.

The parameters of the multiplet structure of the NMR spectra of [15N]indole and their relationship with the molecular electronic structure

摘要

The parameters of the multiplet structure of the NMR spectra of [¹⁵N]indole and their relationship with the molecular electronic structure