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Coordination chemistry of di-2-pyridylketone. Synthesis, spectroscopic investigations, X-ray studies and DFT calculations of Re(III) and Re(V) complexes.

Autorzy

Barbara Machura

Jerzy Mroziński

Rafał Kruszyński

Joachim Kusz

Rok wydania

2009

Czasopismo

Polyhedron

Numer woluminu

28

Strony

2821-2830

DOI

10.1016/j.poly.2009.06.048

Kolekcja

Naukowa

Język

Angielski

Typ publikacji

Artykuł

Streszczenie

The paper presents a combined experimental and computational study of Re(III) and Re(V) complexes containing di-2-pyridylketone and its gem-diol form – [ReCl3(dpk-N,O)(PPh3)] (1), [ReCl3(dpk-N,N′)(OPPh3)] (2) and [ReOBr3(dpk-OH)]·2(dpkH+Br−) (3). All the complexes have been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The complex 2 has been additionally studied by magnetic measurement. The magnetic behavior of 2 is characteristic of mononuclear octahedral Re(III) complex with d4 low-spin (3T1g ground state) and arise because of the large spin–orbit coupling (ζ = 2500 cm−1), which gives diamagnetic ground state. DFT and time-dependent (TD)DFT calculations have been carried out for [ReCl3(dpk-N,N′)(OPPh3)] and [ReOBr3(dpk-OH), and their UV–vis spectra have been discussed on this basis.

Słowa kluczowe

Rhenium complexes, Di-2-pyridylketone, X-ray, Electronic structure, DFT and TDDFT calculations, Magnetic measurement

Adres publiczny

https://doi.org/10.1016/j.poly.2009.06.048

Strona internetowa wydawcy

http://www.elsevier.com

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