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One‐Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies Cortijo Montes, Miguel Herrero Domínguez, Santiago Jerez, Belén Jiménez Aparicio, Reyes Perles Hernáez, Josefina Priego Bermejo, José Luis Tortajada Pérez, José 546 Química 2303 Química Inorgánica 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. Ministerio de Economía y Competitividad (España) Comunidad de Madrid Depto. de Química Inorgánica Fac. de Ciencias Químicas TRUE pub 2024-01-15T12:35:29Z 2024-01-15T12:35:29Z 2014 journal article https://hdl.handle.net/20.500.14352/93084 2192-6506 10.1002/cplu.201402005 eng 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 Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ restricted access application/pdf Wiley