Ab initio calculations have been performed on the structure and stability of (MeO-NO)H + and the proton affinity (PA) of RO-NO (R=H, Me). At the MP4/6-311G\*\*//MP2(FULL)/6-31G\* level of theory, the ion-dipole adduct MeOH-NO ÷ 1 is by far the most stable protomer. At the G2 level, the dissociation
✦ LIBER ✦
On stability and protonation of multielectron systems: The concept of proton affinity. II. Dissociative proton attachment and protonation—Deprotonation mapping
✍ Scribed by Eugene S. Kryachko
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 635 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
A few touches on the thematic palette “molecular protonation” directly linked to the concept of molecular stability have been accomplished. They are of different nature, of different origin, and taken from “different angles” of lighting; however, together, they definitely provide a sufficiently complete picture “The protonation interaction, as being strong enough, may break the stability of molecules subject to protonation.” © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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