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Modellrechnungen an Hexacyanoferraten und Pentacyanoferraten mit stickstoff haltigen aromatischen Liganden
Author(s) -
Calzaferri Gion,
Felix Franz
Publication year - 1977
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19770600306
Subject(s) - chemistry , pyrazine , valence (chemistry) , computational chemistry , atomic orbital , photochemistry , stereochemistry , organic chemistry , physics , quantum mechanics , electron
Model Calculations on Hexacyano‐ and Pentacyanoferrate Complexes with Aromatic Nitrogen Heterocycles Using the extended Hückel method, theoretically predicted chemical, photochemical and spectroscopic properties of these complexes are compared with experimental data. A better understanding of the photochemistry is attempted by analysis of the low energy CT absorption. Starting from the amminopentacyanoferrate the spectroscopic properties of the pentacyanoferrate complexes with aromatic heterocycles are described by adding the ‘d‐π*’ MLCT and the π‐π* transitions. The results obtained on the mononuclear pyrazine compounds suggest a very simple way to understand the binuclear pyrazine complexes. Some properties of the hexacyanoferrates can be better explained if all valence orbitals of the ligands are considered. In all examples the influence of the ‘π‐backbonding’ is discussed.