Low barrier hydrogen bonds within salicylate mono-anions
β Scribed by William L. Mock; Layne A. Morsch
- Book ID
- 108371144
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- French
- Weight
- 144 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
High-level ab initio and DFT molecular orbital calculations have been used to investigate the physical properties of a model low-barrier hydrogen Ε½ . bond LBHB system: formic acidαformate anion. In the gas phase, it is found w that the hydrogen bond formed is extraordinarily short and strong ca. 27
There are large differences between the acidity of the enol of the acyclic diketone, 2,4-pentanedione and those of two cyclic diketones, 1,3-cyclopentanedione and 1,3-cyclohexanedione. Computational studies have demonstrated that these differences are largely due to the strength of the internal low-