✦ LIBER ✦
N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials
✍ Scribed by R. Bonaccorsi; A. Pullman; E. Scrocco; J. Tomasi
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 311 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The electrostatic mokcular potentials arising from ab initio LCAO SCF -wavefunctions with two different gaussian basis sets are used to discuss the protonation of formamide. Oxygen pmtonation is clearly favoured. It h,as been suggested recently [l] that an approach to reactivity and in particular to protonation problems can bc provided by the study of the electrostatic potentiai crezted by a molecule in the surrounding space.