Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study

Sundermann A, Schoeller W (2000)
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122(19): 4729-4734.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The electronic structure of phosphorane-iminato complexes of transition metals is studied by means of ab initio/DFT methods. Accordingly, the transition metal nitrogen bond is best described as an ionic interaction between a transition metal complex fragment and the strongly polarized NPH3- ligand. By elaborate MCSCF calculations a weak antiferromagnetic coupling of the four transition metal centers in the cubane core is predicted. This coupling can be represented by a simple Heisenberg Hamiltonian.
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Band
122
Zeitschriftennummer
19
Seite
4729-4734
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eISSN
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Sundermann A, Schoeller W. Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2000;122(19):4729-4734.
Sundermann, A., & Schoeller, W. (2000). Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(19), 4729-4734. doi:10.1021/ja992850o
Sundermann, A., and Schoeller, W. (2000). Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122, 4729-4734.
Sundermann, A., & Schoeller, W., 2000. Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(19), p 4729-4734.
A. Sundermann and W. Schoeller, “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 122, 2000, pp. 4729-4734.
Sundermann, A., Schoeller, W.: Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 122, 4729-4734 (2000).
Sundermann, A, and Schoeller, Wolfgang. “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122.19 (2000): 4729-4734.