The stability of the double amino acid against decarboxylation in gas and aqueous phases
AbstractThe 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.
|Journal series||Theoretical Chemistry Accounts, ISSN 1432-881X|
|Publication size in sheets||0.5|
|Keywords in English||double amino acid, decarboxylation, ab initio calculations|
|Score|| = 20.0, 20-12-2017, ArticleFromJournal|
= 30.0, 20-12-2017, ArticleFromJournal
|Publication indicators||: 2016 = 1.89 (2) - 2016=1.839 (5)|
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