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

Abstract : 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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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01198731
Contributor : Laurent Jonchère <>
Submitted on : Monday, September 14, 2015 - 11:52:52 AM
Last modification on : Saturday, September 19, 2020 - 4:02:15 AM

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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, CSIRO Publishing, 2015, 68 (9), pp.1352--1358. ⟨10.1071/CH15136⟩. ⟨hal-01198731⟩

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