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Title: Synthesis, spectroscopic investigation, structural characterization, and DFT calculations of [ReX 2 (N 2 COPh)(CH 3 PhCN)(PPh 3 ) 2 ] (X=Cl, Br).
Authors: Michalik, S.
Abstract: Reactions of [ReX2(η 2-N2COPh-N′,O)(PPh3)2] with 3-methylbenzonitrile give two iso-structural complexes, [ReX2(N2COPh)(CH3PhCN)(PPh3)2] (X = Cl, Br). The crystal and molecular structures of [ReCl2(N2COPh)(CH3PhCN)(PPh3)2] (1) and [ReBr2(N2COPh)(CH3PhCN)(PPh3)2] · CH2Cl2 (2) were determined. The electronic structures were examined with density functional theory (DFT). The spin-allowed electronic transitions were calculated with the time-dependent DFT method, and the UV-Vis spectrum has been discussed.
Subjects: COMPLEX compounds synthesis; CHEMICAL structure; TRANSITION metal complexes; ORGANORHENIUM compounds; DENSITY functionals; BENZONITRILE; ELECTRONIC structure; SPECTRUM analysis
Publication: Journal of Coordination Chemistry, 2012, Vol 65, Issue 7, p1189
ISSN: 0095-8972
Publication type: Academic Journal
DOI: 10.1080/00958972.2012.669036

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Synthesis, spectroscopic investigation, structural characterization, and DFT calculations of [ReX 2 (N 2 COPh)(CH 3 PhCN)(PPh 3 ) 2 ] (X=Cl, Br).