| Autor: |
Alexander V. Zakharov, Sergei A. Shlykov, Yuriy A. Zhabanov, Georgy V. Girichev |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 5/14/2009, Vol. 11 Issue 18, p3472-3477, 6p |
| Abstrakt: |
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 C4vsymmetry 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(NN) = 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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