Relationship between the molecular structure and the π-π* transition energy of a lattice-framework disilene: A DFT study

Hiromasa Tanaka, Eunsang Kwon, Shinobu Tsutsui, Shigeki Matsumoto, Kenkichi Sakamoto

研究成果: Article査読

6 被引用数 (Scopus)

抄録

The origin of a significantly red-shifted π-π* transition observed 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-disilatricyclo[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 throughspace 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.

本文言語English
ページ(範囲)1235-1237
ページ数3
ジャーナルEuropean Journal of Inorganic Chemistry
7
DOI
出版ステータスPublished - 2005 4 8
外部発表はい

ASJC Scopus subject areas

  • Inorganic Chemistry

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