A static and dynamic NMR study of 10-hydrazino-BODIPY.

Felipe ReviriegoEduardo Peña-CabreraSiddhant V KokateIbon AlkortaJosé Elguero

Published in: Magnetic resonance in chemistry : MRC (2021)

10-Hydrazino-BODIPY, BoNHNH2 , 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.

Keyphrases

density functional theory
room temperature
magnetic resonance
high resolution
molecular dynamics
living cells
fluorescent probe
solid state
single molecule
transition metal
ionic liquid
molecular dynamics simulations
electron transfer
molecular docking
mass spectrometry