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- W2022231456 abstract "Ab initio molecular orbital calculations have been carried out on the P3+/P3/P3− system. While the P3 radical has an angular structure (C2ν, 2A2 state), slightly distorted from an equilateral form, both ionic species possess equilateral D3h forms, P3+ (1A1) and P3− (3A2′). The linear singlet form of P3− lies only 2 kcal mol−1 above the triplet 3 A2′. The electron affinity and ionization energy of P3 are predicted to be 37 ± 5 kcal mol−1 and 7.63 ± 0.2 eV, respectively. Comparative extended Hückel theory (EHT) calculations on (P3)Ni(C5H5), (C3H3)Ni(C5H5), (P3)Co(CO)3 and (C3H3)Co(CO)3 complexes show that the P3-ring complexes are much stronger than their carbon analogues, in part due to a better orbital interaction of the P3+ cation and anionic metal fragments. The possibility of a linear P3− ligand is also discussed." @default.
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- W2022231456 date "1992-01-01" @default.
- W2022231456 modified "2023-10-16" @default.
- W2022231456 title "Molecular orbital study of the triphosphorus species (P3) and its metal complexes (P3)Co(CO)3 and (P3)Ni(C5H5)" @default.
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- W2022231456 doi "https://doi.org/10.1016/s0277-5387(00)83572-x" @default.
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