Strong intramolecular hydrogen bonding in confined amino acids

Intramolecular hydrogen bonding is evaluated in three different amino acids encapsulated in C60 fullerene in the context of electron density analysis. While conventional intramolecular hydrogen bonding in isolated amino acids are dominated by electrostatic character, it is shown that strong intramol...

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Bibliographic Details
Published inJournal of molecular graphics & modelling Vol. 106; p. 107913
Main Authors Shahamirian, M., Azami, S.M.
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 01.07.2021
Subjects
Amino acid
Confinement
Fullerene
Hydrogen bonding
QTAIM
Fullerene
Confinement
Amino acid
Hydrogen bonding
QTAIM
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Summary:Intramolecular hydrogen bonding is evaluated in three different amino acids encapsulated in C60 fullerene in the context of electron density analysis. While conventional intramolecular hydrogen bonding in isolated amino acids are dominated by electrostatic character, it is shown that strong intramolecular hydrogen bonding can be formed in confined amino acids so that in two cases covalent intramolecular hydrogen bonding is appeared in the confined species. Also, results show that zwitterionic amino acids are stable in confined state, where no implicit or explicit solvation is applied. Covalent character for intramolecular hydrogen bonding in amino acids have not yet been reported. [Display omitted] •Encapsulated amino acids in C60 fullerene exhibit significant difference from isolated state.•Strong intramolecular hydrogen bonding appears in encapsulated amino acids.•Confined amino acids are able to establish multiple intramolecular hydrogen bonds, simultaneously.
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ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2021.107913