Fe(dppe)(η5-C5Me5)-Based Phenylalkynyl Complexes Featuring an NO2 End Group: A Theoretical Analysis - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Australian Journal of Chemistry Année : 2015

Fe(dppe)(η5-C5Me5)-Based Phenylalkynyl Complexes Featuring an NO2 End Group: A Theoretical Analysis

Résumé

Electronic structures and optical properties of a series of compds. Fe(dppe)(η5-C5Me5)\[C C(1,4-C6H4)]nNO2\ (1-3; n=1-3, dppe=1,2-bis(diphenylphosphino)ethane) were investigated with the aid of d. functional theory and time-dependent d. functional theory computations. The results reveal that the extension of the carbon-rich chain has a moderate influence on the electronic properties of the studied compds. in their ground state, but affects notably their spectroscopic properties, with some unexpected hypsochromic shift of the lower energy absorption bands upon carbon chain lengthening. The appropriate excitations responsible for the low-energy absorption bands involve mainly HOMO-LUMO transitions dominated by important metal-to-ligand charge transfer. A functional including long-range corrections is necessary to reproduce the exptl. results.
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Dates et versions

hal-01198731 , version 1 (14-09-2015)

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Hiba Sahnoune, Nicolas Gauthier, Katy Green, Karine Costuas, Frédéric Paul, et al.. Fe(dppe)(η5-C5Me5)-Based Phenylalkynyl Complexes Featuring an NO2 End Group: A Theoretical Analysis. Australian Journal of Chemistry, 2015, 68 (9), pp.1352--1358. ⟨10.1071/CH15136⟩. ⟨hal-01198731⟩
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