The structures of isomers of protonated NzO in the ground state are determined by the ab initio MP2 gradient method with a 6-3 IG\* basis set. Calculations at the MP4SDQ16-3 I lG\*\* level predict that the 0-protonated NZO is the most stable isomer and is lower in energy by 7.1 kcahmol than the N-pr
Isomerism and Protonation of α-Diazocarbonyl Compounds. A Molecular Orbital Study
✍ Scribed by Hermann M. Niemeyer
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- German
- Weight
- 513 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0018-019X
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
CNDO/2, MINDO/3 and ab initio molecular orbital calculations are used in a study of conformational isomerism, protonation site and mechanism of protonation of the title compounds.
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