Photoionization of glycine-betaine: a permanent zwitterion

Igor Novak

doi:10.1016/j.molliq.2021.116558

Photoionization of glycine-betaine: a permanent zwitterion

Igor Novak

Agricultural, Environmental and Veterinary Sciences

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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 language	English
Article number	116558
Pages (from-to)	1-4
Number of pages	4
Journal	Journal of Molecular Liquids
Volume	335
Early online date	24 May 2021
DOIs	https://doi.org/10.1016/j.molliq.2021.116558
Publication status	Published - 01 Aug 2021

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10.1016/j.molliq.2021.116558

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title = "Photoionization of glycine-betaine: a permanent zwitterion",

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.",

keywords = "Zwitterions, Enthalpy of formation, Electronic structure",

author = "Igor Novak",

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T1 - Photoionization of glycine-betaine

T2 - a permanent zwitterion

AU - Novak, Igor

PY - 2021/8/1

Y1 - 2021/8/1

N2 - 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.

AB - 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.

KW - Zwitterions

KW - Enthalpy of formation

KW - Electronic structure

U2 - 10.1016/j.molliq.2021.116558

DO - 10.1016/j.molliq.2021.116558

M3 - Article

SN - 0167-7322

VL - 335

SP - 1

EP - 4

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

M1 - 116558

ER -

Photoionization of glycine-betaine: a permanent zwitterion

Abstract

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