THE PARAMETERS OF THE MULTIPLET STRUCTURE OF THE NMR SPECTRA OF [<sup>15</sup>N]INDOLE AND THEIR RELATIONSHIP WITH THE MOLECULAR ELECTRONIC STRUCTURE

Authors

  • Alla K. Shestakova State Research Institute for Chemistry and Technology of Organoelement Compounds
  • Vladislav V. Stanishevskiy Faculty of Chemistry, Lomonosov Moscow State University
  • Vyacheslav А. Chertkov Faculty of Chemistry, Lomonosov Moscow State University

Keywords:

[15N]indole, 1H–1H and 1H–15N coupling constants, quantum-chemical calculations of coupling constants, solving of the multiplet structure of NMR spectra

Abstract

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.

 

Author Biographies

Alla K. Shestakova, State Research Institute for Chemistry and Technology of Organoelement Compounds

State Scientific Center of the Russian Federation Joint Stock Company ''State Research Institute
for Chemistry and Technology of Organoelement Compounds''

38 Entuziastov Shosse, Moscow 105118, Russia

Vladislav V. Stanishevskiy, Faculty of Chemistry, Lomonosov Moscow State University

Faculty of Chemistry, Lomonosov Moscow State University,
1, Build. 3 Leninskie Gory, Moscow 119991, Russia

Vyacheslav А. Chertkov, Faculty of Chemistry, Lomonosov Moscow State University

Faculty of Chemistry, Lomonosov Moscow State University,
1, Build. 3 Leninskie Gory, Moscow 119991, Russia

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Published

2024-12-13

Issue

Vol. 60 No. 9/10 (2024)

Section

Short Communications