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Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies

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Abstract

Herein, quasi-square planar CuII(Hmbm)Cl2 (CBC, Hmbm = (1-methyl-1H-benzo[d]imidazol-2-yl)methanol) was arranged in a pseudo orthogonal way to form Cl-bridged chains, and further π⋯π interactions resulted in distorted hexagonal layers. DFT calculations reveal a bond strength order of Cu–Cl > Cu–O/N ≫ Cu⋯Cl. ESI-MS data reveal several small fragments from CBC, but oligomeric [CuII2], [CuII3], and [CuII4] for non-zero in-source energies; MS data indicates the occurrence of several chemical processes, viz. splitting of the ligand, oligomerization, and redox reaction of alcohol to aldehyde and CuII to CuI. Gibbs free energies for the fragments were estimated using DFT. The magnetic susceptibility was modeled with the ferromagnetic coupling J(Cu–Cl2a⋯Cu) = +0.99(30) cm−1 and J′(π⋯π) = +0.35(16) cm−1 and g = 2.38(2). HF-EPR determined the anisotropic g-values, gx = 2.24, gy = 2.16, and gz = 2.09, and a hyperfine constant of Az = 450 G. DFT calculations from crystal structure data reveal a J(Cu–Cl2a⋯Cu) of +3.6 at 296 K and +4.1 cm−1 at 90 K that dominates the magnetic properties, whereas J′(π⋯π) = 0.04 cm−1 is negligibly small.

Graphical abstract: Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies

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Publication details

The article was received on 22 Sep 2017, accepted on 08 Nov 2017 and first published on 09 Nov 2017


Article type: Paper
DOI: 10.1039/C7DT03576D
Citation: Dalton Trans., 2017, Advance Article
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    Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies

    X. Shi, Y. Zhang, Q. Chen, Z. Yin, X. Chen, Z. Wang, Z. Ouyang, M. Kurmoo and M. Zeng, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT03576D

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