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Lanthanide porphyrin complexes: Investigation by means of NMR spectroscopy and mathematical simulation
Author(s) -
Babushkina T. A.,
Koreneva L. G.,
Zolin V. F.
Publication year - 1986
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.1260241203
Subject(s) - chemistry , lanthanide , porphyrin , ligand (biochemistry) , paramagnetism , nuclear magnetic resonance spectroscopy , computational chemistry , anisotropy , spectroscopy , ion , crystallography , stereochemistry , photochemistry , organic chemistry , condensed matter physics , biochemistry , physics , receptor , quantum mechanics
The structure of a lanthanide porphyrin complex was reinvestigated using a new treatment for the paramagnetic NMR shifts. It was found to differ from that obtained previously in that the ion was closer to the macrocyclic ligand. The new treatment is based on ab initio estimation of the coefficients describing the anisotropy of magnetic susceptibility, proportional to the pseudo‐contact shifts. These coefficients were estimated using an electrostatic model of the complex; the ‘extra’ ligand (β‐diketonate) was taken into account and shown to be essential. The NMR spectrum of a non‐axial complex under conditions of restricted rotation of the ‘extra’ ligand is described.