The stability of the double amino acid against decarboxylation in gas and aqueous phases

Sylwia Freza

Abstract

The double amino acid (DAA) molecule ((NH2)2C(COOH)2) whose existence was recently proposed is investigated regarding its stability against the unimolecular decarboxylation process in both gas and aqueous phases. The results of the ab initio CCSD(T)/aug-cc-pVDZ//MP2/aug-cc-pVDZ calculations indicate that the spontaneous detachment of carbon dioxide from DAA molecule (regardless of the reaction path chosen) should not be considered as operative despite the fact that the decarboxylation process leading to the most stable products is expected to be thermodynamically slightly favorable (by less than 2 kcal/mol in both gas and aqueous phases). The adequate unimolecular reaction mechanisms of the possible DAA decarboxylation processes are presented and discussed.
Author Sylwia Freza PChK
Sylwia Freza,,
- Laboratory of Quantum Chemistry
Journal seriesTheoretical Chemistry Accounts, ISSN 1432-881X
Issue year2017
Vol136
No1
Pages1-7
Publication size in sheets0.5
Keywords in Englishdouble amino acid, decarboxylation, ab initio calculations
DOIDOI:10.1007/s00214-016-2031-5
URL http://link.springer.com/content/pdf/10.1007%2Fs00214-016-2031-5.pdf
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 20.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.89 (2) - 2016=1.839 (5)
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