000136186 001__ 136186
000136186 005__ 20251002151809.0
000136186 0247_ $$2doi$$a10.1016/j.ica.2024.122178
000136186 0248_ $$2sideral$$a139160
000136186 037__ $$aART-2024-139160
000136186 041__ $$aeng
000136186 100__ $$aKrešáková, Lenka
000136186 245__ $$aHeteroleptic Ni(II) complexes containing chelating benzoato ligand with sharp bite angle: syntheses, crystal structures, and magnetism
000136186 260__ $$c2024
000136186 5060_ $$aAccess copy available to the general public$$fUnrestricted
000136186 5203_ $$aFrom the system Ni(OH)2 – 4,4′-dmbpy – HBz (HBz = benzoic acid; 4,4′-dmbpy = 4,4′-dimethyl-2,2′-bipyridine) under various experimental conditions three complexes were isolated, namely light blue [Ni(4,4′-dmbpy)(Bz)2(H2O)] (1), violet [Ni(4,4′-dmbpy)2(Bz)](Bz)·2HBz (2), and pink microcrystalline product [Ni(4,4′-dmbpy)3](Bz)2·3.5H2O (3). The crystal structures of 1 and 2 were determined, that of 2 at two temperatures (100 and 277 K). The crystal structure of 1 is formed of neutral molecules, in which the Ni(II) central atom is hexa-coordinated by one chelating diamine ligand, one chelating and one monodentate benzoato ligands, and one aqua ligand. The crystal structure of 2 is ionic and in the complex cation the Ni(II) atom is hexa-coordinated by two chelating diamine ligands and one chelating benzoato ligand. The positive charge of the complex cation is counterbalanced by a benzoate anion, and two additional molecules of benzoic acid are present in the asymmetric unit. Magnetic properties of 1 and 2 were studied in the temperature range 1.8 – 300 K and confirmed strong axial single-ion anisotropy (D/kB = -7.78 K for 1, D/kB = -6.52 K for 2) of the Ni(II) ions in line with the deformed coordination spheres of the central atoms. In addition, antiferromagnetic spin dimers of Ni(II) ions mediated by hydrogen bonds are present in 1 with exchange coupling J/kB = -2.19 K. The obtained experimental results were supported by ab initio and DFT calculations.
000136186 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E11-23R$$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-124880NB-I00
000136186 540__ $$9info:eu-repo/semantics/embargoedAccess$$aby-nc-nd$$uhttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
000136186 590__ $$a3.2$$b2024
000136186 592__ $$a0.393$$b2024
000136186 591__ $$aCHEMISTRY, INORGANIC & NUCLEAR$$b13 / 42 = 0.31$$c2024$$dQ2$$eT1
000136186 593__ $$aInorganic Chemistry$$c2024$$dQ3
000136186 593__ $$aPhysical and Theoretical Chemistry$$c2024$$dQ3
000136186 593__ $$aMaterials Chemistry$$c2024$$dQ3
000136186 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000136186 700__ $$aHolub, Mariia
000136186 700__ $$aTomás, Milagros
000136186 700__ $$0(orcid)0000-0002-0444-996X$$aFalvello, Larry R.$$uUniversidad de Zaragoza
000136186 700__ $$aRohlícek, Jan
000136186 700__ $$aKonieczny, Piotr
000136186 700__ $$aCižmár, Erik
000136186 700__ $$aCernák, Juraj
000136186 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica
000136186 773__ $$g571 (2024), 122178 [35 pp.]$$pInorg. Chim. Acta$$tINORGANICA CHIMICA ACTA$$x0020-1693
000136186 8564_ $$s2680722$$uhttps://zaguan.unizar.es/record/136186/files/texto_completo.pdf$$yPostprint$$zinfo:eu-repo/date/embargoEnd/2026-06-13
000136186 8564_ $$s1810475$$uhttps://zaguan.unizar.es/record/136186/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint$$zinfo:eu-repo/date/embargoEnd/2026-06-13
000136186 909CO $$ooai:zaguan.unizar.es:136186$$particulos$$pdriver
000136186 951__ $$a2025-10-02-15:14:14
000136186 980__ $$aARTICLE