Barriers and conformations
| Autor: | W. G. Fateley |
|---|---|
| Rok vydání: | 1973 |
| Předmět: | |
| Zdroj: | Pure and Applied Chemistry. 36:109-126 |
| ISSN: | 1365-3075 0033-4545 |
| DOI: | 10.1351/pac197336010109 |
| Popis: | The theoretically calculated barriers for the OH rotor in parasubstituted phenols are in very good agreement with those found experimentally. Further measurements on a large number of monosubstituted phenols provide sufficient data to allow the prediction of barriers and torsional frequencies in multisubstituted phenols. Obviously, mesomeric and inductive are linear effects in phenols and this encourages the prediction of other barriers and torsional frequencies in aromatic systems. A new parameter Aw is introduced to describe the electronic climate about the C—O bond better. Asymmetrical potential functions are investigated for C —C, C—O, C--N and C-----S single bonds. The influence of different groups, geometric changes during rotation and higher order terms are discussed. Empirical data are given for the effects of different groups on internal rotation. |
| Databáze: | OpenAIRE |
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