Rovibrational Corrections to Transition Metal NMR Shielding Constants | Zendy

Bühl Michael | Zendy; Imhof Petra | Zendy; Repisky Michal | Zendy

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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.

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