Electronic states of Pdi
نویسندگان
چکیده
Complete active space self-consistent field (CASSCF) followed by multi-reference singles+doubles CI (MRSDCI) which included up to 2.3 million configurations are made on eight electronic states of Pd:. All eight states of Pd; were found to exhibit only slight Jahn-Teller distortion from ideal equilateral triangular structures. The ground state of Pdf was found lo be 4Bz with near-equilateral triangle geometry. Seven excited states within 5 kcal/mol of the ground state were also found.
منابع مشابه
Syntheses and electronic structures of μ-nitrido bridged pyridine, diimine iridium complexes.
The syntheses and X-ray crystal structures of dinuclear μ-azido and μ-nitrido bridged iridium complexes bearing the pyridine, diimine ligand (PDI) are reported. Their electronic structures and formal oxidation states of the metal centers are analyzed by theoretical and experimental methods, revealing the non-innocence of the PDI and nitrido ligands.
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6 DFT Results S11 Figure S6. Computed molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . S11 6.1 {[PC(sp)P]PdI}2 ({2}2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S12 Table S1. Optimized coordinates for {[PC(sp)P]PdI}2 ({2}2) . . . . . . . . . . . . . S12 Figure S7. Overlaid structures for {[PC(sp)P]PdI}2 ({2}2) (red: X-ray, blue: optimized) . . . . . . . . ....
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