Shi, Xing-Xing published the artcileFerromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies, Category: imidazoles-derivatives, the publication is Dalton Transactions (2017), 46(47), 16663-16670, database is CAplus and MEDLINE.
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 chem. processes, viz. splitting of the ligand, oligomerization, and redox reaction of alc. 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.
Dalton Transactions published new progress about 7467-35-8. 7467-35-8 belongs to imidazoles-derivatives, auxiliary class Benzimidazole,Alcohol, name is (1-Methyl-1H-benzo[d]imidazol-2-yl)methanol, and the molecular formula is C8H17Br, Category: imidazoles-derivatives.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem