Silicon amino acids

Marcin Czapla


The existence and gas phase stability of silicon analogues of three natural amino acids (i.e., silicon glycine, silicon alanine, and silicon valine) belonging to the novel class of compounds termed silicon amino acids (SiAA) are investigated theoretically on the basis of ab initio QCISD/aug-cc-pVTZ and MP2/aug-cc-pVTZ calculations. All molecules studied (in their gas phase canonical forms) are structurally comparable to their proteinogenic counterparts (i.e., glycine, L-alanine, and L-valine) and capable of forming several structural isomers as such. These higher energy isomers arecharacterized by small relative energies (not exceeding 4 kcal mol 21). The simulated IR spectra of the Si-Gly, Si-Ala, and Si-Val global minima are also presented and discussed.
Author Marcin Czapla PChK
Marcin Czapla,,
- Laboratory of Quantum Chemistry
Journal seriesInternational Journal of Quantum Chemistry, ISSN 0020-7608
Issue year2018
Publication size in sheets0.5
Keywords in Englishab initio calculations, silicon amino acids, structures
Languageen angielski
Score (nominal)20
ScoreMinisterial score = 20.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.92 (2) - 2016=1.569 (5)
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