TY - JOUR

T1 - Halogen Bonding Channels for Magnetic Exchange in Cu(II) Complexes with 2,5-Di(methylthio)-1,3,4-thiadiazole

AU - Lavrenova, Ludmila G

AU - Ivanova, Alina I

AU - Glinskaya, Lyudmila A

AU - Artem'ev, Alexander V

AU - Lavrov, Alexander N

AU - Novikov, Alexander S

AU - Abramov, Pavel A

N1 - © 2023 Wiley-VCH GmbH.

PY - 2023/2/14

Y1 - 2023/2/14

N2 - Copper(II) complexes with 2,5-bis(methylthio)-1,3,4-thiadiazole (tda) formulated as [Cu(tda)n X2 ] (n=2, X=Cl- , Br- , C2 N3 - ; n= 1, X=C2 N3 - ) have been isolated and fully characterized. The crystal structures of all compounds have been determined using single-crystal X-ray diffraction (SCXRD). A study of the magnetic susceptibility in the range 1.77-300 K has shown that magnetic properties of the [Cu(tda)2 Cl2 ] and [Cu(tda)2 Br2 ] complexes match those of 1D chains of antiferromagnetically-coupled Cu2+ ions. The intrachain interaction J in [Cu(tda)2 Cl2 ] turns out to be ∼1.2 times weaker than in its bromide analogue. In its turn, [Cu(tda)2 (C2 N3 )2 ] exhibits J being an order of magnitude smaller and of the opposite ferromagnetic sign. Halogen bonding (HB) between adjacent complexes is much stronger than the H-bonds or π-π interactions between tda ligands according to the DFT calculations.

AB - Copper(II) complexes with 2,5-bis(methylthio)-1,3,4-thiadiazole (tda) formulated as [Cu(tda)n X2 ] (n=2, X=Cl- , Br- , C2 N3 - ; n= 1, X=C2 N3 - ) have been isolated and fully characterized. The crystal structures of all compounds have been determined using single-crystal X-ray diffraction (SCXRD). A study of the magnetic susceptibility in the range 1.77-300 K has shown that magnetic properties of the [Cu(tda)2 Cl2 ] and [Cu(tda)2 Br2 ] complexes match those of 1D chains of antiferromagnetically-coupled Cu2+ ions. The intrachain interaction J in [Cu(tda)2 Cl2 ] turns out to be ∼1.2 times weaker than in its bromide analogue. In its turn, [Cu(tda)2 (C2 N3 )2 ] exhibits J being an order of magnitude smaller and of the opposite ferromagnetic sign. Halogen bonding (HB) between adjacent complexes is much stronger than the H-bonds or π-π interactions between tda ligands according to the DFT calculations.

KW - copper thiadiazol complexes

KW - magnetic properties

KW - non-covalent interactions

KW - quantum chemical calculations

UR - https://www.mendeley.com/catalogue/9b3d2e22-ad3d-3c27-99ae-b51b48b6479d/

U2 - 10.1002/asia.202201200

DO - 10.1002/asia.202201200

M3 - Article

C2 - 36629842

VL - 18

SP - e202201200

JO - Chemistry - An Asian Journal

JF - Chemistry - An Asian Journal

SN - 1861-4728

IS - 4

ER -