Bimetallic coordination compounds with 5,6-bis(salicylideneimino)-1,10-phenanthroline: quantum chemical study of spin transitions
- Southern Federal University, Institute of Physical and Organic Chemistry (Russian Federation)
A quantum chemical study of the structure, energy, and magnetic characteristics of di nuclear heterometallic complexes constructed via coordination of 5,6-bis(salicylideneimino)-1,10-phenanthroline to the cobalt(II) or copper(II) ions (by the azomethine moiety) and to the iron(II) ion (by the phenanthroline moiety) is carried out using the density functional theory at the DFT UTPSSh/6-311++G(d,p) level. It was shown that all the considered compounds can exhibit thermally-controlled spin-crossover at the iron center. Coordination of the pyridine molecule the cobalt ion induces spin transitions. The predicted magnetic properties of the studied systems suggest that they can be used as prototypes for the design of molecular electronic devices.
- OSTI ID:
- 22943233
- Journal Information:
- Russian Chemical Bulletin, Vol. 68, Issue 4; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2019 Springer Science+Business Media, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1066-5285
- Country of Publication:
- United States
- Language:
- English
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