A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

TLDR: Three recently synthesized copper(II) complexes with aroylhydrazones of trifluoroacetic and benzenecarboxylic acids have been computationally investigated by densit....

About: This article is published in Chemical Physics.The article was published on 2017-07-10 and is currently open access. It has received 11 citations till now. The article focuses on the topics: Copper.

Figures

Figure. 4. Spin density plots for the HS and BS states of the dinuclear complexes 1 and 2.

Figure. 5. Magnetic SOMOs plots for the dinuclear complexes 1 and 2 that are occupied by two “parallel” α-spins for the HS state and “opposite” α/β-spins for the BS state.

Table 1. Topological characteristics of the Cu–O and Cu–N coordination bonds calculated by the QTAIM method for the triplet state of complexes 1-3.

Figure 3. Structure of the complexes 1–3 in accordance with X-ray data and QTAIM analysis. In terms of the QTAIM formalism [46], all the coordination Cu–N and Cu–O bonds should be assigned to the intermediate type interactions that are characterized by positive values of the electron density Laplacian r2 and the negative electron energy density he(r) values. From one aspect, the positive r2 values indicate outflow of electron density from interatomic space into the

Figure 1. Schematic representation of magnetic exchange interactions for the dinuclear and triangular trinuclear Cu(II) complexes.

Figure. 6. Magnetic SOMOs plots for the trinuclear complex 3 that is occupied by three “parallel” α-spins for the HS quartet state and by 2α+β-spins for the BS doublet state. Assuming that the HS quartet and BS doublet states can be expressed by a single determinant

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Q1. What are the contributions mentioned in the paper "A computational study of structural and magnetic properties of bi- and trinuclear cu(ii) complexes with extremely long cu---cu distances" ?

The calculated values of spinspin exchange for the studied dinuclear complexes indicate a very weak ferromagnetic coupling of the unpaired electrons in good agreement with experimental data. At the same time, the trinuclear copper ( II ) complex possesses a low-spin doublet ground state with one ferromagnetic and two antiferromagnetic spin projections between the triangular-positioned Cu ions.