A Static And Dynamic Nmr Study Of 10-Hydrazino-Bodipy

MAGNETIC RESONANCE IN CHEMISTRY(2021)

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摘要
10-Hydrazino-BODIPY, BoNHNH(2), presents slow rotation about the C10-NH bond that results in anisochronous H-1 and C-13 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.
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关键词
DFT calculations, dynamic NMR, GIAO, rotational barriers, SSCC
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