One‐Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies

• DOI: 10.1002/cplu.201402005
• Publication Date: 2014-03-18T21:36:51Z
• Authors: Miguel Cortijo; Santiago Herrero; Belén Jerez; Reyes Jiménez‐Apa...; Josefina Perles; José L. Priego; Javier Torroba; José Tortajada
• Keywords: 01 natural sciences; 0104 chemical sciences

AbstractFive 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.