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Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies.
- Source :
- Dalton Transactions: An International Journal of Inorganic Chemistry; 12/21/2017, Vol. 46 Issue 47, p16663-16670, 8p
- Publication Year :
- 2017
-
Abstract
- Herein, quasi-square planar Cu<superscript>II</superscript>(Hmbm)Cl<subscript>2</subscript> (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 Cu<superscript>II</superscript> to Cu<superscript>I</superscript>. 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<superscript>−1</superscript> and J′(π…π) = +0.35(16) cm<superscript>−1</superscript> and g = 2.38(2). HF-EPR determined the anisotropic g-values, g<subscript>x</subscript> = 2.24, g<subscript>y</subscript> = 2.16, and g<subscript>z</subscript> = 2.09, and a hyperfine constant of A<subscript>z</subscript> = 450 G. DFT calculations from crystal structure data reveal a J(Cu–Cl2a…Cu) of +3.6 at 296 K and +4.1 cm<superscript>−1</superscript> at 90 K that dominates the magnetic properties, whereas J′(π…π) = 0.04 cm<superscript>−1</superscript> is negligibly small. [ABSTRACT FROM AUTHOR]
- Subjects :
- FERROMAGNETISM
BENZIMIDAZOLES
DENSITY functional theory
Subjects
Details
- Language :
- English
- ISSN :
- 14779226
- Volume :
- 46
- Issue :
- 47
- Database :
- Complementary Index
- Journal :
- Dalton Transactions: An International Journal of Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 126573579
- Full Text :
- https://doi.org/10.1039/c7dt03576d