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Issue 11, 2016
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Differences between carbon suboxide and its heavier congeners as ligands in transition metal complexes: a theoretical study

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Abstract

A density functional theory study of experimentally reported [M](C3E2) complexes ([M] = Ir, Ni, Pt surrounded by ligands such as phosphines and halides; E = O, S, Se) suggests that the behaviors of C3O2 and C3E2 (E = S, Se) as ligands in transition metal complexes differ significantly. The lowest energy structures for the [M](C3O2) complexes have the C3O2 ligand bonded to the transition metal through a C[double bond, length as m-dash]C double bond. However, the lowest energy structures for the [M](C3E2) (E = S, Se) complexes have the C3E2 ligand bonded to the transition metal through a C[double bond, length as m-dash]E double bond. The latter structures are confirmed by comparison of the experimental infrared frequencies arising from the C3E2 ligand with our theoretical results.

Graphical abstract: Differences between carbon suboxide and its heavier congeners as ligands in transition metal complexes: a theoretical study

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Publication details

The article was received on 23 Jun 2016, accepted on 29 Sep 2016 and first published on 30 Sep 2016


Article type: Paper
DOI: 10.1039/C6NJ01961G
Citation: New J. Chem., 2016,40, 9486-9493
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    Differences between carbon suboxide and its heavier congeners as ligands in transition metal complexes: a theoretical study

    Z. Zhang, L. Pu, X. Zhao, Q. Li and R. B. King, New J. Chem., 2016, 40, 9486
    DOI: 10.1039/C6NJ01961G

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