Examination of formamide, formamidic acid, amidine dimers, and the double proton transfer transition states involving these dimers
✍ Scribed by Theresa Julia Zielinski; Raymond Alcide Poirier
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 389 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Structures and relative energies were obtained for the hydrogen bonded dimers of formamide and formamidic acid using the 3-21G basis set. A double proton transfer transition state is claimed to link these two dimers. While the structure of the transition state was intermediate between those of the two dimers, the energy was only 7.6 kJ/mol greater than the less stable formamidic acid dimer. The activation energy from the formamide dimer side of the reaction was found to be 125 kJ/mol of dimer. A similar transition state was found for the amidine dimer system. The activation energy for this model reaction was found to be 66.9 kJ/mol of dimer.