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Rational Design of Electronically Labile Dinuclear Fe and Co complexes with 1,10‐Phenanthroline‐5,6‐Diimine: A DFT study
Author(s) -
Starikova Alyona A.,
Chegerev Maxim G.,
Starikov Andrey G.,
Minkin Vladimir I.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26005
Subject(s) - diimine , density functional theory , phenanthroline , chemistry , spin crossover , valence (chemistry) , cobalt , tautomer , electronic structure , spin states , computational chemistry , crystallography , materials science , stereochemistry , inorganic chemistry , catalysis , organic chemistry
A series of coordination compounds of redox‐active 1,10‐phenanthroline‐5,6‐diimine with Co II bis‐diketonates and Fe II dihydrobis(pyrazolyl)borates has been computationally designed by means of density functional theory (DFT UB3LYP*/6‐311++G(d,p)) calculations of their electronic structure, energy characteristics, and magnetic properties. Four types of complexes differing by the nature and position of the terminal metal‐centered fragments have been considered. The performed systematic calculations have revealed the systems capable of undergoing thermally initiated spin‐state switching rearrangements, including those governed by the synchronized mechanisms of spin crossover and valence tautomerism. The predicted magnetic characteristics allow one to consider the dinuclear cobalt complexes and heterometallic Co/Fe compounds with 1,10‐phenanthroline‐5,6‐diimine as building blocks for molecular and quantum electronics devices. © 2019 Wiley Periodicals, Inc.