The structure of oxotitanium phthalocyanine: a gas-phase electron diffraction and computational study
文献情報
Alexander V. Zakharov, Sergei A. Shlykov, Yuriy A. Zhabanov, Georgy V. Girichev
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














