Photoionization of glycine-betaine: A permanent zwitterion

•Electronic structures of permanent zwitterion in the gas phase.•Standard enthalpy of formation of glycine-betaine.•Relationship between the electronic structure and biological function of glycine-betaine. The electronic structure of permanent zwitterion, glycine-betaine (GBZW) has been studied usin...

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Bibliographic Details
Published in:Journal of molecular liquids 2021-08, Vol.335, p.116558, Article 116558
Main Author: Novak, Igor
Format: Article
Language:English
Subjects:
Electronic structure
Enthalpy of formation
Zwitterions
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Summary:•Electronic structures of permanent zwitterion in the gas phase.•Standard enthalpy of formation of glycine-betaine.•Relationship between the electronic structure and biological function of glycine-betaine. The electronic structure of permanent zwitterion, glycine-betaine (GBZW) has been studied using high-level ab initio method: equation-of-motion couple-cluster (EOM-CCSD) method. The photoelectron spectra of GBZW have been simulated in the valence and core ionization regions. The zwitterion shows remarkable stability with standard enthalpy of formation ΔHfo(g) = -313.6 kJ/mol and 1st ionization energy which is 2 eV lower compared to the parent glycine. The results help understanding of molecular structure of ubiquitous zwitterions.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2021.116558