Photoionization of glycine-betaine: a permanent zwitterion

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Abstract

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 ∆Hfo(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.
Original languageEnglish
Article number116558
Pages (from-to)1-4
Number of pages4
JournalJournal of Molecular Liquids
Volume335
Early online date24 May 2021
DOIs
Publication statusPublished - 01 Aug 2021

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