Photoionization of glycine-betaine: A permanent zwitterion

被引：4
|
作者：
Novak, Igor [1 ]
机构：
[1] Charles Sturt Univ, POB 883, Orange, NSW 2800, Australia
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 335卷
关键词：
Zwitterions; Enthalpy of formation; Electronic structure;
D O I：
10.1016/j.molliq.2021.116558
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 Delta H-f(o)(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. (C) 2021 Elsevier B.V. All rights reserved.
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页数：4
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