Relationship between the Molecular Structure and the π-π Transition Energy of a Lattice-Framework Disilene: A DFT Study
The origin of a significantly red‐shifted π–π* transitionobserved in a unique lattice‐framework disilene,2,3,4,6,7,8,2',3',4',6',7',8'‐dodeca‐tert‐butyl[5,5']bi{1,5‐di‐silatricyclo[4.2.0.01,4]octylidene}‐2,7,2',7'‐tetraene, has been elucidated by time‐dep...
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Veröffentlicht in: | European Journal of Inorganic Chemistry 2005-04, Vol.2005 (7), p.1235-1237 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | The origin of a significantly red‐shifted π–π* transitionobserved in a unique lattice‐framework disilene,2,3,4,6,7,8,2',3',4',6',7',8'‐dodeca‐tert‐butyl[5,5']bi{1,5‐di‐silatricyclo[4.2.0.01,4]octylidene}‐2,7,2',7'‐tetraene, has been elucidated by time‐dependent density functional calculations and MO energy calculations. An intramolecular through‐space interaction between the π*Si=Si orbital and the π*C=C orbitals in the lattice framework strongly stabilizes the LUMO, resulting in a small HOMO–LUMO energy gap. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) |
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ISSN: | 1434-1948 1099-0682 |
DOI: | 10.1002/ejic.200400942 |