Aggregation of coronene: the effect of carboxyl and amine functional groups-Reference-Cited by-同舟云学术

Aggregation of coronene: the effect of carboxyl and amine functional groups

Published:2021 Issue:2 Volume:23 Page:1500-1509
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Correia C. F. O.¹²³⁴⁵^ORCID,Marques J. M. C.⁶⁷⁸⁹⁵^ORCID,Bartolomei M.¹⁰¹¹¹²¹³,Pirani F.¹⁴¹⁵¹⁶¹⁷¹⁸,Maçôas E.¹²³⁴⁵^ORCID,G. Martinho J. M.¹²³⁴⁵

Affiliation:

1. Centro de Química Estrutural (CQE)

2. Instituto Superior Técnico

3. University of Lisbon

4. 1049-001 Lisboa

5. Portugal

6. CQC

7. Department of Chemistry

8. University of Coimbra

9. 3004-535 Coimbra

10. Instituto de Física Fundamental

11. Consejo Superior de Investigaciones Científicas (IFF-CSIC)

12. 28006 Madrid

13. Spain

14. Dipartimento di Chimica

15. Biologia e Biotecnologie

16. Università di Perugia

17. 06123 Perugia

18. Italy

Abstract

Global optimization reveals that aggregation is enhanced for coronene substituted with carboxylic and amine groups, which is due to the influence of weak hydrogen bonds and stronger electrostatic contributions.

Funder

Fundação para a Ciência e a Tecnologia

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05447J

Reference57 articles.

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