Dinuclear cobalt and iron complexes with azomethine derivative of 1,10-phenanthroline: quantum chemical study

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Abstract


Geometry, energy and magnetic characteristics of binuclear compounds of 5,6-bis(salicylideneimino)-1,10-phenanthroline with cobalt and iron have been computationally studied by means of density functional theory method (DFT UTPSSh/6-311++G(d, p)). Complexes comprising two magnetically active fragments capable of manifesting spin-crossover and valence tautomerism have been constructed via completion of the coordination sphere of the metal ions with ancillary ligands. These effects provide for variation of spin states in a wide range, which endows the studied compounds properties of molecular switches and spin qubits.


About the authors

А. А. Starikova

Institute of Physical and Organic Chemistry at Southern Federal University

Author for correspondence.
Email: alstar@ipoc.sfedu.ru

Russian Federation, 194/2, Stachka Ave., Rostov-on-Don, 344090

M. G. Chegerev

Institute of Physical and Organic Chemistry at Southern Federal University

Email: alstar@ipoc.sfedu.ru

Russian Federation, 194/2, Stachka Ave., Rostov-on-Don, 344090

A. G. Starikov

Institute of Physical and Organic Chemistry at Southern Federal University

Email: alstar@ipoc.sfedu.ru

Russian Federation, 194/2, Stachka Ave., Rostov-on-Don, 344090

V. I. Minkin

Institute of Physical and Organic Chemistry at Southern Federal University

Email: alstar@ipoc.sfedu.ru

Russian Federation, 194/2, Stachka Ave., Rostov-on-Don, 344090

Academician of the Russian Academy of Sciences

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