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Issue 14, 2017
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Rational design of potential spin qubits manipulated by the valence tautomerism mechanism: quantum-chemical modeling of the trinuclear transition metal complexes with bischelate linkers

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Abstract

A new series of transition metal coordination compounds capable of manifesting the properties of logical elements of quantum computers has been computationally designed using the DFT UB3LYP*/6-311++G(d,p) calculations. The trinuclear 1 : 2 adducts formed by CuII and CoII acetylacetonates functionalized with di-o-quinone moieties and CoII diketonates have been shown to meet the principal requirements (well-defined and weakly coupled paramagnetic centers) for the compounds with the potential of spin qubits and also have properties, such as thermodynamic stability, low energy gap between electromeric forms and thermally overcoming energy barriers to their spin state switching transition, ensuring the occurrence of valence tautomeric rearrangements as an additional means for modulation of magnetic characteristics of the designed trinuclear complexes.

Graphical abstract: Rational design of potential spin qubits manipulated by the valence tautomerism mechanism: quantum-chemical modeling of the trinuclear transition metal complexes with bischelate linkers

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Publication details

The article was received on 31 Mar 2017, accepted on 01 Jun 2017 and first published on 01 Jun 2017


Article type: Paper
DOI: 10.1039/C7NJ01071K
Citation: New J. Chem., 2017,41, 6497-6503
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    Rational design of potential spin qubits manipulated by the valence tautomerism mechanism: quantum-chemical modeling of the trinuclear transition metal complexes with bischelate linkers

    A. A. Starikova and V. I. Minkin, New J. Chem., 2017, 41, 6497
    DOI: 10.1039/C7NJ01071K

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