Crystal structure and computational study of an oxo-bridged bis-titanium(III) complex
| Autor: | Hannah R. Bloomfield, Joshua W. Hollett, Jamie S. Ritch |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
010405 organic chemistry Chemistry chemistry.chemical_element Crystal structure 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Coordination complex Inorganic Chemistry Polymer chemistry Materials Chemistry Physical and Theoretical Chemistry Titanium |
| Zdroj: | Acta crystallographica. Section C, Structural chemistry. 77(Pt 7) |
| ISSN: | 2053-2296 |
| Popis: | The solid-state structure of the new compound μ-oxido-bis[dichloridotris(tetrahydrofuran-κO)titanium(III)], [Ti2Cl4O(C4H8O)6], at 150 K has been determined. The crystal has monoclinic (C2/c) symmetry and the complex features C 2 symmetry about the bridging O atom. Positional disorder is evident in one of the three tetrahydrofuran environments. A post-Hartree–Fock computational analysis indicates that the complex has nearly degenerate triplet and singlet spin states, with the former favoured slightly by ca 2 kJ mol−1. |
| Databáze: | OpenAIRE |
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