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Cover Picture: Electronic Structure of High‐Spin Iron( IV ) Complexes (Eur. J. Inorg. Chem. 23/2004)
Author(s) -
Ghosh Abhik,
Tangen Espen,
Ryeng Hege,
Taylor Peter R.
Publication year - 2004
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200490046
Subject(s) - chemistry , cover (algebra) , ab initio , spin (aerodynamics) , electronic structure , ab initio quantum chemistry methods , computational chemistry , density functional theory , crystallography , chemical physics , molecule , organic chemistry , physics , thermodynamics , mechanical engineering , engineering
The cover picture shows DFT‐optimized models of a nonheme high‐spin iron( IV )−oxo intermediate and of Collins′ stable high‐spin Fe IV complex. A. Ghosh, P. R. Taylor and co‐workers show in their article on p. 4555 ff. that these species, although both are high‐spin Fe IV , exhibit radically different electronic configurations and spin density profiles (green). Moreover, the authors present some of the first high‐level ab initio calculations aimed at benchmarking the triplet‐quintet energy difference for Fe IV species.