Surprises with coordination geometries of cationic copper(I) complexes
| Autor: | Sarah Maier, Heiko Jacobsen, James P. Donahue |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010405 organic chemistry
Chemistry Cationic polymerization chemistry.chemical_element Charge (physics) Crystal structure Pyrazole 010402 general chemistry 01 natural sciences Copper 0104 chemical sciences Inorganic Chemistry Crystallography chemistry.chemical_compound Molecular geometry Materials Chemistry Imidazole Molecule Physical and Theoretical Chemistry |
| Zdroj: | Polyhedron. 194:114941 |
| ISSN: | 0277-5387 |
| Popis: | Best molecular geometries of copper(I) cations [Cu(MePz)2]+ and [Cu(MeIm)2]+ (MePz: 1-methyl pyrazole; MeIm: 1-methyl imidazole) are determined by density functional calculations (BP86/TZVP). Optimizations have been carried out for isolated cationic complexes, as well as for charge neutral bimolecular entities Calculations based on isolated entities derived from an extended model system capture essential structural aspects of molecular structure, in satisfactory agreement with crystal structure geometries. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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