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A static and dynamic NMR study of 10‐hydrazino‐BODIPY
Author(s) -
Reviriego Felipe,
PeñaCabrera Eduardo,
Kokate Siddhant V.,
Alkorta Ibon,
Elguero José
Publication year - 2021
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5118
Subject(s) - chemistry , bodipy , computational chemistry , proton , basis set , rotation (mathematics) , proton nmr , coupling constant , spin (aerodynamics) , nuclear magnetic resonance , stereochemistry , density functional theory , thermodynamics , quantum mechanics , physics , fluorescence , geometry , mathematics
10‐Hydrazino‐BODIPY, BoNHNH 2 , presents slow rotation about the C10–NH bond that results in anisochronous 1 H and 13 C NMR signals. The assignment of the different signals has been made using traditional two‐dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (B3LYP) using the 6‐311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier.