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- W2022229922 abstract "The gas-phase molecular structure of oxotitanium phthalocyanine (TiOPc) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment, and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of C4v symmetry with a convex macrocycle. The titanium atom is out-of-the-plane of the four central nitrogen atoms and forms a square pyramid with them, with the following parameters: r(Ti–N) = 2.090(5) Å, r(N⋯N) = 2.813(9) Å (the side of the pyramid base), z(Ti)–z(N) = 0.614 Å (the height of the pyramid). Compared to solid-state crystal structures, the Ti–O distance in gas-phase TiOPc is shortened and the Ti–N distance is elongated, which can be attributed to significant intermolecular interaction in the crystals." @default.
- W2022229922 created "2016-06-24" @default.
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- W2022229922 date "2009-01-01" @default.
- W2022229922 modified "2023-10-16" @default.
- W2022229922 title "The structure of oxotitanium phthalocyanine: a gas-phase electron diffraction and computational study" @default.
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- W2022229922 doi "https://doi.org/10.1039/b820914f" @default.
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