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

Presselt, Martin, Dehaen, Wim, Maes, Wouter, Klamt, Andreas, Martinez, Todd, Beenken, Wichard J. D. and Kruk, Mikalai (2015) Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility. Phys.Chem.Chem.Phys. 17, pp. 14096-14106.

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Abstract

The chemical and sensing properties of porphyrins are frequently tuned via the introduction of peripheral substituents. In the context of the exceptionally fast second protonation step in the case of 5,10,15,20- tetraphenylporphyrin (TPP), as compared to porphin and 5,10,15,20-tetramesitylporphyrin (TMesP), we investigated the macrocycle-substituent interactions of these three porphyrin ...

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Item type:Article
Date:2015
Additional Information (public):Open Access Komponente aus der Allianzlizenz
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz
Identification Number:
ValueType
10.1039/c5cp01808kDOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:33263
Owner only: item control page

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