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Novel rhenium(III) complexes with the picolinate ligand: synthesis, spectroscopic investigations, X-ray structures and DFT calculations for [ReX2(pic)(PPh3)2] complexes.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
28
Strony
2377-2384
DOI
10.1016/j.poly.2009.05.032
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The paper presents a combined experimental and computational study of novel rhenium(III) complexes with the picolinate ligand – [ReCl2(pic)(PPh3)2] (1) and [ReBr2(pic)(PPh3)2] (2). Both complexes 1 and 2 have been characterised spectroscopically and structurally (by single-crystal X-ray diffraction). Complex 1 has been additionally studied by magnetic measurement. The magnetic behavior is characteristic of a mononuclear d4 low-spin octahedral Re(III) complex (3T1g ground state) and arises because of the large spin–orbit coupling (ζ = 2500 cm−1), which gives a diamagnetic ground state. DFT and time-dependent (TD)DFT calculations have been carried out for complex 1, and UV–vis spectra of the [ReX2(pic)(PPh3)2] compounds have been discussed on this basis.
Słowa kluczowe
Rhenium complexes, Picolinate ligand, X-ray, Electronic structure, DFT calculationsmagnetic measurement
Adres publiczny
https://doi.org/10.1016/j.poly.2009.05.032
Strona internetowa wydawcy
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