The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity-Reference-Cited by-同舟云学术

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The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

Published:2017 Issue:42 Volume:19 Page:28970-28981
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Szczepanik Dariusz W.¹²³⁴⁵^ORCID,Andrzejak Marcin¹²³⁴⁵,Dominikowska Justyna⁶²⁷⁸⁵^ORCID,Pawełek Barbara⁹¹⁰³¹¹⁵,Krygowski Tadeusz M.¹²¹³¹⁴⁵,Szatylowicz Halina²¹⁵¹⁶⁵^ORCID,Solà Miquel¹⁷¹⁸¹⁹²⁰^ORCID

Affiliation:

1. K. Gumiński Department of Theoretical Chemistry

2. Faculty of Chemistry

3. Jagiellonian University

4. 30-387 Kraków

5. Poland

6. Department of Theoretical and Structural Chemistry

7. University of Lodz

8. 90-236 Łódź

9. Department of Plant Cytology and Embryology

10. Institute of Botany

11. 30-387 Cracow

12. Department of Chemistry

13. University of Warsaw

14. 02-093 Warszawa

15. Warsaw University of Technology

16. 00-664 Warszawa

17. Institut de Quìmica Computacional i Catàlisi

18. Universitat de Girona

19. 17003 Girona

20. Spain

Abstract

In this study the recently developed electron density of delocalized bonds (EDDB) is used to define a new measure of aromaticity in molecular rings.

Funder

Generalitat de Catalunya

Narodowe Centrum Nauki

Foundation For Polish Science

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP06114E

Reference96 articles.

1. Ill-defined chemical concepts: The problem of quantification

2. Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies

3. Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

4. Magnetic criteria of aromaticity

5. Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

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