Migration Tendencies of Group 14 Element Ligands in the Coordination Sphere of Cationic Phosphenium Iron Complexes: A DFT Study.
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Accession number;99A0308733
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| Title;Migration Tendencies of Group 14 Element Ligands in the Coordination Sphere of Cationic Phosphenium Iron Complexes: A DFT Study. |
| Author;
SURESH C
(Nagoya Univ., Nagoya)
MATSUBARA T
(Nagoya Univ., Nagoya)
KOGA N
(Nagoya Univ., Nagoya)
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Journal Title;Abstr Symp Organomet Chem Jpn
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Journal Code:L0853A
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ISSN:
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VOL.45th;NO.;PAGE.80-81(1998)
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| Figure&Table&Reference; |
| Pub. Country;Japan |
| Language;English |
| Abstract;The migration tendencies of EH2R(E=group 14 element; R=H, or CH3) groups in the cationic phosphenium complexes of iron, Cp(CO)(EH2R)Fe{PN(H)CH2CH2N(H)}+ have been studied using DFT method. The calculations suggest that all the 1,2-migrations are feasible reactions and CH3 and CH2R groups have very high tendency for it. On the other hand, for the 1,3-migrations, much higher activation energy is required compared to the 1,2-migrations. Among the 1,3-migrations, the one involving SnH2R group is the easiest reaction. Mulliken charge distribution changes drastically with the nature of the migrating group and for the 1,2-migration it shows a linear correlation with the energy level diagram. (author abst.) |
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