دورية أكاديمية
Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand.
| العنوان: | Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand. |
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| المؤلفون: | Matos CRMO; Departamento de Química Inorgânica, Universidade Federal Fluminense (UFF), Outeiro de São João Batista, s/n, Campus do Valonguinho, Centro, 24020-141, Niterói, RJ, Brazil. cmronconi@id.uff.br., S Junior HC, D'Amato DL, de Souza AS, Pinheiro S, Guedes GP, Ferreira GB, Alves OC, de Almeida FB, Garcia F, Ronconi CM |
| المصدر: | Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2020 Nov 25; Vol. 49 (45), pp. 16359-16367. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101176026 Publication Model: Print Cited Medium: Internet ISSN: 1477-9234 (Electronic) Linking ISSN: 14779226 NLM ISO Abbreviation: Dalton Trans Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Cambridge, UK : Royal Society of Chemistry, c2003- |
| مواضيع طبية MeSH: | Density Functional Theory*, Amino Acids/*chemistry , Coordination Complexes/*chemistry , Copper/*chemistry, Ligands ; Models, Molecular ; Molecular Conformation |
| مستخلص: | The Cu(ii) heptanuclear complex (Cu7atac) was synthesised using the hydrated amino acid ligand 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid (Hatac·H2O). Single crystal X-ray diffraction analysis revealed a μ3-hydroxo bridged Cu(ii) heptanuclear complex, consisting of two triangular subunits and one Cu(ii) ion as a bridge with the formula [Cu7(atac)6(μ3-OH)2(NO3)2(H2O)10](NO3)4. The magnetic behaviour of this discrete 0D complex shows strong antiferromagnetic couplings between Cu(ii) mediated by N,N bonding and an anti-anti modes of the carboxylate anion of the ligand atac-. The magnetic data were fitted considering a 3J model. To support the model used to fit the magnetic data of the Cu7atac complex, theoretical calculation methods (complete active space self-consistent field, CASSCF, density functional theory (DFT) using the UKS TPSS/Def2-TZVP//Def2-SVP level and periodic boundary conditions (PBC) using PBE/DZVP-MOLOPT-GTH) were performed to obtain the spin states, spin density map and J couplings. The theoretical results suggest that Cu7atac is a spin-frustrated complex in the ground state, in which the doublet spin state co-exists with the quartet spin state. |
| المشرفين على المادة: | 0 (Amino Acids) 0 (Coordination Complexes) 0 (Ligands) 789U1901C5 (Copper) |
| تواريخ الأحداث: | Date Created: 20200528 Date Completed: 20210811 Latest Revision: 20210811 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1039/c9dt04501e |
| PMID: | 32458921 |
| قاعدة البيانات: | MEDLINE |
| تدمد: | 1477-9234 |
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| DOI: | 10.1039/c9dt04501e |