Solvation of an acetonitrile molecule in benzene studied by 1H and 13C NMR chemical shifts and ab initio SCF calculations
| Autor: | K. Jackowski |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
Chemical shift
Ab initio Solvation Carbon-13 NMR Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound chemistry Computational chemistry Materials Chemistry Molecule Physical and Theoretical Chemistry Benzene Acetonitrile Anisotropy Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 45:109-113 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/0167-7322(90)80020-k |
| Popis: | A single acetonitrile molecule is solvated by four benzene molecules. Quantum-chemical calculations show three models of such solvation. Each model gives similar anisotropy effects in the 1H and 113C NMR chemical shifts of an acetonitrile molecule. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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