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À propos de : Comparison of Nickel-Group Metal Cyanides and Acetylides and Their Anions Using AnionPhotoelectron Spectroscopy and Density Functional Theory Calculations        

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  • Comparison of Nickel-Group Metal Cyanides and Acetylides and Their Anions Using AnionPhotoelectron Spectroscopy and Density Functional Theory Calculations
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  • The photoelectron spectra of NiCN-, PdCN-, PtCN-, HNiC2H-, Ni(C2H)2-, PdC2H-, and PtC2H- are presentedalong with density functional theory calculations. Linear structures are predicted for all anions and neutrals.NiCN- and NiCN are predicted to have 3Δ and 2Δ ground states, respectively. HNiC2H- and Ni(C2H)2- arepredicted to have 2Δ and 2Δg anion and 3Δ and 3Πg neutral ground states, respectively. The palladium andplatinum cyanide and acetylides have 1Σ+ anion and 2Σ+ neutral ground states. Simulations generated fromthe calculated parameters are compared to observed spectra, and molecular orbital diagrams are presented tocompare the bonding in these species.
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