科研之友
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摘要
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=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=E double bond. The latter structures are confirmed by comparison of the experimental infrared frequencies arising from the C3E2 ligand with our theoretical results.
