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Synthesis, characterization and magnetic properties of a dinuclear oxidovanadium(IV) complex : magneto-structural DFT studies on the effects of out-of-plane -OCH3 angle.
Autorzy
Rok wydania
2017
Czasopismo
Numer woluminu
122
Strony
194-202
DOI
10.1016/j.poly.2016.11.026
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
A new dinuclear oxidovanadium(IV) complex with a symmetric heptadentate N4O3-donor ligand, [V2(O)2L(μ-OCH3)] CH3OH (1), was synthesized and characterized by elemental analysis, spectroscopic methods (FT-IR, UV–Vis and EPR) and single crystal X-ray analysis, where H3L is the Schiff base ligand obtained by the condensation of triethylenetetramine and 5-bromosalicylaldehyde. Single crystal X-ray analysis indicated that the vanadium(IV) ions have distorted octahedral geometry and are connected together by phenoxy and methoxy bridging groups. The EPR and magnetic susceptibility measurements show weak V⋯V antiferromagnetic interactions. The analysis of the magnetic susceptibility data with the Bleaney–Bowers equation gave a value for the magnetic coupling constant of J = −1.60 cm−1 (H = −JS1S2). A Broken-Symmetry DFT study also agreed with an intramolecular character of the magnetic coupling giving a comparable value for J and showed an important dependence of the magnetic interaction with the out-of-plane shift of the methyl group of the methoxy bridging group.
Słowa kluczowe
Dinuclear oxidovanadium(IV), magnetic studies, X-ray structures, density functional calculations
Adres publiczny
http://dx.doi.org/10.1016/j.poly.2016.11.026
Strona internetowa wydawcy
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