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

Sylwia Freza


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 (FCh/DTCh/LQCh)
Sylwia Freza,,
- Laboratory of Quantum Chemistry
Journal seriesTheoretical Chemistry Accounts, ISSN 1432-881X, (A 30 pkt)
Issue year2017
Publication size in sheets0.50
Article number7
Keywords in Englishdouble amino acid, decarboxylation, ab initio calculations
ASJC Classification1606 Physical and Theoretical Chemistry
Languageen angielski
Not used for evaluationyes
Score (nominal)0
Publication indicators WoS Citations = 4.000; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.455; WoS Impact Factor: 2017 = 1.545 (2) - 2017=1.707 (5)
Citation count*3 (2020-07-05)
Additional fields
UwagiArtykuł został zgłoszony do parametryzacji za lata 2013-2016
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