The structure of oxotitanium phthalocyanine: a gas-phase electron diffraction and computational study.
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) A, r(NN)=2.813(9) A (the side of the pyramid base), z(Ti)-z(N)=0.614 A (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.
Zakharov
Alexander V
AV
Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo, 153000, Russian Federation. a_zakharov@isuct.ru
Shlykov
Sergei A
SA
Zhabanov
Yuriy A
YA
Girichev
Georgy V
GV