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A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)].
Autorzy
Rok wydania
2007
Czasopismo
Numer woluminu
26
Strony
4833-4840
DOI
10.1016/j.poly.2007.06.040
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The [ReCl3(MeCN)(PPh3)2] complex reacts with bis(pyrazol-1-yl)methane (bpzm) to give [ReCl3(bpzm)(PPh3)]. This compound has been studied by IR, UV–Vis spectroscopy, magnetic measurement and X-ray crystallography. The molecular orbital diagram of [ReCl3(bpzm)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed triplet–triplet electronic transitions of [ReCl3(bpzm)(PPh3)] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis. 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.
Słowa kluczowe
Rhenium(III) complexes, Bis(pyrazol-1-yl)methane ligand, X-ray structure, DFT calculations, Magnetic measurement
Adres publiczny
https://doi.org/10.1016/j.poly.2007.06.040
Strona internetowa wydawcy
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