DFT study of bis(picolinato-N,O)-copper(II) complex
| Autor: | Stanislava Šoralová, Martin Breza |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
chemistry.chemical_classification
education.field_of_study Ligand Chemistry Population chemistry.chemical_element Electronic structure Metallacycle Energy minimization Copper Coordination complex Inorganic Chemistry Crystallography Oxidation state Computational chemistry Materials Chemistry Physical and Theoretical Chemistry education |
| Zdroj: | Polyhedron. 29:2440-2444 |
| ISSN: | 0277-5387 |
| DOI: | 10.1016/j.poly.2010.05.016 |
| Popis: | The geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G∗ level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu–O–C–C–N metallocycle. The copper d-electron population of 9.2 corresponds to Cu(II) oxidation state. Using 6-31G∗ basis sets produces an incorrect non-planar structure of the complex. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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