RT Journal Article T1 One‐Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies A1 Cortijo Montes, Miguel A1 Herrero Domínguez, Santiago A1 Belén Jerez, A1 Jiménez Aparicio, Reyes A1 Perles Hernáez, Josefina A1 Priego Bermejo, José Luis A1 Tortajada Pérez, José AB Five nickel complexes, [Ni2(3,4,5-tmb)4(4,4 ′-bpy)] (1), [Ni2(2-ntc)4(4,4 ′-bpy)] (2), [Ni(9-atc)2(4,4 ′-bpy)] (3), [Ni(3,4,5-tmb)2(t-bpee) ] (4), and [Ni2(2-ntc)4(t-bpee)2] (5) (3,4,5-tmb=3,4,5-trimethoxybenzoate; 2-ntc=2-naphthalenecarboxylate; 9-atc=9-anthracenecarboxylate; 4,4 ′-bpy=4,4 ′-bipyridine; t-bpee=trans-1,2-bis(4-pyridyl)ethylene), are prepared. They are characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, and single-crystal and powder X-ray diffraction. 1 and 2 form linear chains of paddlewheel units joined by 4,4 ′-bpy ligands; 3 and 4 display zigzag chains formed by cis-bis(chelate) Ni(O2CR)2 units joined by 4,4 ′-bpy and t-bpee, respectively; and the structure of 5 consists of double chains. The magnetic behavior of the compounds is also studied, and DFT calculations using the broken-symmetry approximation are performed to gain a better understanding of the strong antiferromagnetism found in 1. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. PB Wiley SN 2192-6506 SN 2192-6506 YR 2014 FD 2014-03-18 LK https://hdl.handle.net/20.500.14352/93084 UL https://hdl.handle.net/20.500.14352/93084 LA eng NO Cortijo, M., Herrero, S., Jerez, B., Jiménez-Aparicio, R., Perles, J., Priego, J. L., Torroba, J., & Tortajada, J. (2014). One-dimensional [Ni(O2CR)2(N-N)x] polymers: Structural, magnetic, and density functional theory studies. ChemPlusChem, 79(7), 951-961. https://doi.org/10.1002/CPLU.201402005 DS Docta Complutense RD 24 jul 2024