Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes

Sundermann A, Schoeller W (1999)
INORGANIC CHEMISTRY 38(26): 6261-6270.

Journal Article | Published | English

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The electronic structure of metallacyclotriphosphazene complexes with several substituents at the phosphorus atoms and metallacyclothiazene complexes is explored for a variety of transition metal elements using density functional theory methods. Accordingly the metallacyclophosphazenes possess a large HOMO-LUMO energy separation while the metallacyclothiazenes bear stronger open-shell character. In addition our calculations predict the existence of experimentally so far unknown dimetallacyclophosphazenes. All structures show to be highly dynamical. The double bond character of the transition metal nitrogen bond is much less pronounced than in nitrido or imido complexes. For the ring compounds vibrational spectra are reported and compared with experimental data.
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Sundermann A, Schoeller W. Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY. 1999;38(26):6261-6270.
Sundermann, A., & Schoeller, W. (1999). Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY, 38(26), 6261-6270.
Sundermann, A., and Schoeller, W. (1999). Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY 38, 6261-6270.
Sundermann, A., & Schoeller, W., 1999. Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY, 38(26), p 6261-6270.
A. Sundermann and W. Schoeller, “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”, INORGANIC CHEMISTRY, vol. 38, 1999, pp. 6261-6270.
Sundermann, A., Schoeller, W.: Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY. 38, 6261-6270 (1999).
Sundermann, A, and Schoeller, Wolfgang. “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”. INORGANIC CHEMISTRY 38.26 (1999): 6261-6270.
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PMID: 11671342
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