Ab initio DFT investigations on structure of copper(I) bis-diazine complexes
| Autor: | Kevin Roussel, Alain Cartier, Alain Marsura |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Diazine
Chemistry Supramolecular chemistry Structure (category theory) Ab initio General Physics and Astronomy chemistry.chemical_element Copper Crystallography chemistry.chemical_compound Atomic orbital Ab initio quantum chemistry methods Computational chemistry Molecule Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics Letters. 367:463-467 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/s0009-2614(02)01687-1 |
| Popis: | Supramolecular self-assembling processes of nitrogen bidendated heterocycles are fundamental for the understanding of rules which predestine to their spontaneous formation. In our approach ab initio DFT method has been used to resolve six Cu(I) complexes. The collected data show that only four structures converged into a quasi-tetrahedral [L2Cu][BF4] geometry. A special feature in case of the [(bpy–bpz)2Cu][BF4] hetero-complex, not observed in case of the corresponding Cu(I) homo-complexes, is the increased participation of p orbitals of the Cu+ to the HOMO. |
| Databáze: | OpenAIRE |
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