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

doi:10.1002/ejic.200400942

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 journal › Article › peer-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[4.2.0.0^1,4]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 language	English
Pages (from-to)	1235-1237
Number of pages	3
Journal	European Journal of Inorganic Chemistry
Issue number	7
DOIs	https://doi.org/10.1002/ejic.200400942
Publication status	Published - 2005 Apr 8
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Inorganic Chemistry

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author = "Hiromasa Tanaka and Eunsang Kwon and Shinobu Tsutsui and Shigeki Matsumoto and Kenkichi Sakamoto",

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AU - Kwon, Eunsang

AU - Tsutsui, Shinobu

AU - Matsumoto, Shigeki

AU - Sakamoto, Kenkichi

PY - 2005/4/8

Y1 - 2005/4/8

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KW - Disilenes

KW - Electron transition

KW - Electronic structure

KW - UV/Vis spectroscopy

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

Abstract

Keywords

ASJC Scopus subject areas

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