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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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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