✦ LIBER ✦
Facile 1,3-hydrogen shifts in the Π state of radical cations: Formic and thioformic acids as a test case
✍ Scribed by Minh Tho Nguyen
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 366 KB
- Volume
- 163
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
I989
1,3-hydrogen shifts in both the neutral and ionized states of formic, monothioformic and dithioformic acids are investigated using ab initio molecular-orbital methods. Geometries of stationary points are optimized at the UHF/6-3 1 G** level while relative energies are determined employing a spin-projected second-order perturbation theory. The results suggest that 1,3-hydrogen shifts become facile chemical processes following x ionization. The ionization energies of the acids considered are also evaluated. Calculations suggest a IF ground state for ionized monothiolformic acid, HC(=O)-SH+'.
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