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- W2110159188 abstract "Electronic structure aspects related to the semiconducting properties of monomers and polymers of phthalocyanoiron with bidentate bridging ligands, PcFe–L2 and [PcFe(L)]n, have been investigated from density functional calculations [L = pyrazine, triazine, tetrazine, pyridine, 4,4′-bipyridine, bipyridyacetylene, and bis(4-pyridyl)bencene]. The following relevant results have been obtained: (a) an energy analysis in terms of electrostatic interaction, Pauli repulsion, and occupied/virtual orbital interactions show that the Pauli repulsion is the origin that the axial ligands (L) prefer be located toward the aza positions of the macrocycle, and (b) the intrinsic semiconducting properties depend of the frontier band. The valence band is composed largely by the transition metal dxy orbital. The conduction band is composed of a mixture between the metallomacrocycle and bridged ligand orbitals for systems formed by pyrazine, bipyridine, and bipyridyacetylene. However, this composition is different when the ligands are triazine and tetrazine, which show a band composed of π* orbitals. These systems are predicted to show the higher conductivity within the series, in agreement with experimental results. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 170–181, 2001" @default.
- W2110159188 created "2016-06-24" @default.
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- W2110159188 date "2001-01-01" @default.
- W2110159188 modified "2023-10-14" @default.
- W2110159188 title "Phthalocyanoiron complex with bridged ligands. Electronic structure of monomers and polymers" @default.
- W2110159188 cites W1549739030 @default.
- W2110159188 cites W1826233890 @default.
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- W2110159188 cites W1985629879 @default.
- W2110159188 cites W1988617133 @default.
- W2110159188 cites W1989700172 @default.
- W2110159188 cites W1989997572 @default.
- W2110159188 cites W1991794470 @default.
- W2110159188 cites W1992033429 @default.
- W2110159188 cites W1992669560 @default.
- W2110159188 cites W1992673830 @default.
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- W2110159188 doi "https://doi.org/10.1002/qua.1037" @default.
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