TY - JOUR
T1 - Relationship between the molecular structure and the π-π* transition energy of a lattice-framework disilene
T2 - A DFT study
AU - Tanaka, Hiromasa
AU - Kwon, Eunsang
AU - Tsutsui, Shinobu
AU - Matsumoto, Shigeki
AU - Sakamoto, Kenkichi
PY - 2005/4/8
Y1 - 2005/4/8
N2 - 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.
AB - 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.
KW - Density functional calculations
KW - Disilenes
KW - Electron transition
KW - Electronic structure
KW - UV/Vis spectroscopy
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U2 - 10.1002/ejic.200400942
DO - 10.1002/ejic.200400942
M3 - Article
AN - SCOPUS:17644388472
SP - 1235
EP - 1237
JO - Berichte der deutschen chemischen Gesellschaft
JF - Berichte der deutschen chemischen Gesellschaft
SN - 0365-9496
IS - 7
ER -