Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility

Author:

Presselt Martin12345,Dehaen Wim678910,Maes Wouter1112131410,Klamt Andreas151641718,Martínez Todd519202122,Beenken Wichard J. D.2324254,Kruk Mikalai26272829

Affiliation:

1. Institute of Physical Chemistry

2. Friedrich Schiller University Jena

3. 07743 Jena

4. Germany

5. Department of Chemistry and PULSE Institute

6. Molecular Design and Synthesis

7. Department of Chemistry

8. KU Leuven

9. 3001 Leuven

10. Belgium

11. Design & Synthesis of Organic Semiconductors (DSOS)

12. Institute for Materials Research (IMO-IMOMEC)

13. Hasselt University

14. 3590 Diepenbeek

15. COSMOlogic GmbH&COKG

16. 51379 Leverkusen

17. University of Regensburg

18. 93040 Regensburg

19. Stanford University

20. California 94305

21. USA

22. SLAC National Accelerator Laboratory

23. Ilmenau University of Technology

24. Institute for Physics

25. 98684 Ilmenau

26. Belarusian State Technological University

27. Physics Department

28. Minsk 220050

29. Belarus

Abstract

The chemical and sensing properties of porphyrins are frequently tunedviathe introduction of peripheral substituents. Their interaction with the porphyrin core is investigated.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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