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

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1235-1237
Number of pages3
JournalEuropean Journal of Inorganic Chemistry
Issue number7
DOIs
Publication statusPublished - 2005 Apr 8
Externally publishedYes

Keywords

  • Density functional calculations
  • Disilenes
  • Electron transition
  • Electronic structure
  • UV/Vis spectroscopy

ASJC Scopus subject areas

  • Inorganic Chemistry

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