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All figures (9)
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
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
Table 2. Comparison between the calculated and experimentally estimated exchange coupling constants JCuCu for the complexes 1-3.
Figure 2. The structure of the Cu(II) complexes with aroylhydrazones of trifluoroacetic and isophthalic (1), terephthalic (2) and trimesic (3) acids.
Journal Article
•
DOI
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A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances
[...]
Gleb V. Baryshnikov
1
,
Boris F. Minaev
,
Alina T. Baryshnikova
,
Hans Ågren
2
,
Hans Ågren
1
- Show less
+1 more
•
Institutions (2)
Royal Institute of Technology
1
,
Siberian Federal University
2
10 Jul 2017
-
Chemical Physics