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Rovibrational Corrections to Transition Metal NMR Shielding Constants
Author(s) -
Bühl Michael,
Imhof Petra,
Repisky Michal
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300979
Subject(s) - rotational–vibrational spectroscopy , transition metal , electromagnetic shielding , chemistry , metal , molecule , computational chemistry , nuclear magnetic resonance spectroscopy , shielding effect , nuclear magnetic resonance , molecular physics , atomic physics , physics , stereochemistry , organic chemistry , quantum mechanics , catalysis
Beyond static molecules : The effect of zero‐point motion on NMR parameters of transition‐metal complexes (for example, see graphic), as assessed by a perturbational approach, can be sizeable; for example, for the metal nucleus in iron pentacarbonyl, a deshielding of about 100 ppm relative to the equilibrium geometry is predicted.