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
Hauptverfasser: Tanaka, Hiromasa, Kwon, Eunsang, Tsutsui, Shinobu, Matsumoto, Shigeki, Sakamoto, Kenkichi
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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)
ISSN:1434-1948
1099-0682
DOI:10.1002/ejic.200400942