Ab Initio Molecular Orbital Study of Substituent Effects in Vaska Type Complexes (trans-IrL2(CO)X): Electron Affinities, Ionization Potentials, Carbonyl Stretch Frequencies and the Thermodynamics of H2 Dissociative Addition (original) (raw)

1994, Inorganic Chemistry

Ab initio electronic structure calculations are used to study substituent effects in Vaska-type complexes, trans-IrLâ(CO)X (1-X) (X = F, Cl, Br, I, CN, H, CHâ, SiHâ, OH, and SH; L = PHâ). Both the electron affinity and the ionization potential of 1-X are computed to increase upon descending the halogen series of complexes, which indicates, surprisingly, that the complexes with

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