Halogen atom effect on the magnetic anisotropy of pseudotetrahedral Co(II) complexes with a quinoline ligand. (14th December 2015)

• Record Type: Journal Article
• Authors: Korchagin, Denis V.; Shilov, Gennadii V.; Aldoshin, Sergey M.; Morgunov, Roman B.; Talantsev, Artem D.; Yureva, Elena A.
• Is Part Of: Polyhedron. Volume 102(2015)
• Page Start: 147
• Page End: 151
• Publication Date: 2015-12-14
• Subjects: AVAKXMVKQPVLGK-UHFFFAOYSA-L -- AVAKXMVKQPVLGK-UHFFFAOYSA-L; Single ion magnets -- Zero-field splitting -- SQUID magnetometry -- Vis–NIR spectroscopy -- CASSCF/NEVPT2; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2015.09.044
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: The ligand field effect and magnetostructural correlations in the family of pseudotetrahedral complexes [Co(qu)2 X2 ] (qu = quinoline and X = NCS −, Cl −, Br − and I − ) were analyzed. Compound [Co(qu)2 Br2 ], which was missing in this row, was synthesized and characterized by single crystal X-ray analysis, SQUID measurements and Vis–NIR spectroscopy. Ab initio quantum-chemical calculations of the magnetic anisotropy parameter D and g -tensor were performed for all compounds in the family. Abstract: Triclinic and monoclinic polymorph modifications of the complex [Co(qu)2 Br2 ] were obtained, and its molecular and crystal structures were determined by single crystal X-ray analysis. The magnetic anisotropy parameter D and g -tensor were estimated by SQUID measurements and ab initio (SA-CASSCF/NEVPT2) quantum-chemical calculations. The ligand field effect and magnetostructural correlations in the family of complexes [Co(qu)2 X2 ] (qu = quinoline and X = NCS −, Cl −, Br − and I − ) were analyzed. A correlation between the ligand field and the energies of the molecule excited states was revealed.