Chlorination and tautomerism: a computational and UPS/XPS study of 2-hydroxypyridine ⇌ 2-pyridone equilibrium-Reference-Cited by-同舟云学术

Chlorination and tautomerism: a computational and UPS/XPS study of 2-hydroxypyridine ⇌ 2-pyridone equilibrium

Published:2020 Issue:24 Volume:22 Page:13440-13455
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Melandri Sonia¹²³⁴^ORCID,Evangelisti Luca¹²³⁴^ORCID,Canola Sofia¹²³⁴^ORCID,Sa'adeh Hanan⁵⁶⁷⁸^ORCID,Calabrese Camilla⁹¹⁰¹¹¹²¹³^ORCID,Coreno Marcello¹⁴¹⁵¹⁶¹⁷⁴^ORCID,Grazioli Cesare¹⁴¹⁵¹⁶¹⁷⁴^ORCID,Prince Kevin C.¹⁸¹⁷⁴¹⁹²⁰^ORCID,Negri Fabrizia¹²³⁴^ORCID,Maris Assimo¹²³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica “G. Ciamician”

2. Università di Bologna

3. I-40126 Bologna

4. Italy

5. Department of Physics

6. The University of Jordan

7. Amman

8. Jordan

9. Departamento de Química Física

10. Facultad de Ciencia y Tecnología

11. Universidad del País Vasco (UPV/EHU)

12. E-48080 Bilbao

13. Spain

14. CNR-ISM

15. Trieste LD2 Unit

16. Elettra-Sincrotrone Trieste

17. Trieste

18. Elettra Sincrotrone Trieste

19. Centre for Translational Atomaterials

20. Swinburne University of Technology

Abstract

Disentangling complex photoelectronic spectral features through computational studies allows to achieve a precise description of the tautomeric equilibrium in the neutral and cationic states of parent, 3-Cl, 4-Cl, 5-Cl and 6-Cl 2-hydroxypyridine.

Funder

Università di Bologna

Ministero dell’Istruzione, dell’Università e della Ricerca

Fondazione Cassa di Risparmio in Bologna

Elettra-Sincrotrone Trieste

Abdus Salam International Centre for Theoretical Physics

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02304C

Reference38 articles.

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2. Role of tautomerism in RNA biochemistry

3. Equilibration studies. Protomeric equilibria of 2- and 4-hydroxypyridines, 2- and 4-hydroxypyrimidines, 2- and 4-mercaptopyridines, and structurally related compounds in the gas phase

4. Photoelectron-determined core binding energies and predicted gas-phase basicities for the 2-hydroxypyridine .dblarw. 2-pyridone system

5. Relation between structure and tautomerism in diazinones and diazinethiones: an experimental matrix isolation and theoretical ab initio study

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