EPR of Photoexcited Triplet-State Acceptor Porphyrins
Source abstract
Abstract
-perfluoroalkyl-substituted zinc porphyrin monomers with orthorhombic symmetries, where interpretation of experimental data must proceed with caution and the validity of the assumptions used in the analysis must be scrutinized. The EPR data are discussed alongside quantum chemical calculations, employing both DFT and CASSCF methodologies. Despite some success of the latter in quantifying the magnitude of the ZFS interaction, the results clearly provide motivation to develop improved methods for ZFS calculations of highly delocalized organic triplet states.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Porphyrin and Phthalocyanine Chemistry · Magnetism in coordination complexes · Electron Spin Resonance Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Centre for Advanced Electron Spin Resonance (CÆSR), University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom
Institute of Physical Chemistry, University of Freiburg, Albertstraße 21, 79104 Freiburg, Germany
Department of Chemistry, Duke University, French Family Science Center, 124 Science Drive, Durham, North Carolina 27708, United States
Funding
Engineering and Physical Sciences Research Council · Center for Hierarchical Manufacturing, National Science Foundation · Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, of the U.S. Department of Energy · SCG Innovation Fund
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