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“Pigments of Life”, Molecules Well Suited to Investigate Metal–Ligand Symmetry‐Restricted Covalency
Author(s) -
Casarin Maurizio,
Carlotto Silvia
Publication year - 2018
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201800480
Subject(s) - x ray absorption spectroscopy , chemistry , absorption spectroscopy , transition metal , chemical physics , molecule , spectroscopy , quantum chemical , metal , homogeneous , electronic structure , symmetry (geometry) , crystallography , computational chemistry , nanotechnology , optics , statistical physics , organic chemistry , geometry , physics , mathematics , quantum mechanics , catalysis , materials science
First principle quantum mechanical calculations are able to provide results comparable in accuracy to experimental measurements; moreover, it is unanimously recognized that the information they afford is often more accessible than that provided by conventional spectroscopy. Here we focus on the modelling and, possibly, on the prediction of X‐ray absorption spectroscopy (XAS) evidences at the L 2,3 ‐edge of first row transition metal (M) macrocyclic complexes, which have been attracting an increasing interest because of their widespread technological applications. The comparison of homogeneous theoretical results with those achieved for complexes of the same central M ions but different ligands ultimately confirms the role played by the M chemical environment, the M electronic configuration and the M oxidation number in determining the appearance of L 2,3 XAS features, which may be then exploited as a M fingerprint.