Quantum chemical study of binuclear adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine

A computer simulation of 2 : 1 adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine was carried out within the framework of the density functional theory (DFT B3LYP*/6-311++G(d,p)). It was shown that the variation of the substituents at the nitrogen atoms of cobalt bischelates, as...

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Bibliographic Details
Published inRussian chemical bulletin Vol. 66; no. 9; pp. 1543 - 1549
Main Authors Minkin, V. I., Starikova, A. A., Starikov, A. G.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.09.2017
Springer Nature B.V
Subjects
ADDUCTS
ATOMS
Chemical reactions
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
COBALT
Computer simulation
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
Density functional theory
Full Articles
Inorganic Chemistry
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ISOMERS
MAGNETIC PROPERTIES
MIGRATION
NITROGEN
Nitrogen atoms
Organic Chemistry
PARAMAGNETISM
PYRENE
Quantum chemistry
SPIN
quantum chemical calculations
cobalt bischelates
magnetic properties
pyrene-4,5,9,10-tetraimine
redox isomerism
density functional theory
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Summary:A computer simulation of 2 : 1 adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine was carried out within the framework of the density functional theory (DFT B3LYP*/6-311++G(d,p)). It was shown that the variation of the substituents at the nitrogen atoms of cobalt bischelates, as well as the annulation of the five-membered ring to the azomethine fragment, considerably affects the relative energies of the isomers with different spin states. Compounds, which can manifest one- and two-step redox-isomeric rearrangements, accompanied by the migration of paramagnetic centers, were revealed.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1922-5