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Insight into the X‐ray absorption spectra of Cu‐porphyrazines from electronic structure theory

Boydas, Esma Birsen; Winter, Bernd; Batchelor, David; Roemelt, Michael

Transition metal porphyrazines are a widely used class of compounds with applications in catalysis, organic solar cells, photodynamic therapy, and nonlinear optics. The most prominent members of that family of compounds are metallophtalocyanines, which have been the subject of numerous spectroscopic and theoretical studies. In this work, the electronic structure and X‐ray absorption characteristics of three Cu‐porphyrazine derivatives are investigated by means of modern electronic structure theory. More precisely, the experimentally observed N K‐edge and Cu L‐edge features are presented and reproduced by time‐dependent density functional theory, restricted open‐shell configuration interaction, and a restricted active space approach. Where possible, the calculations are used to interpret the observed spectroscopic features in terms of electronic transitions and, furthermore, to connect spectral differences to chemical variations. Part of the discussion of the computational results concerns the impact of various parameters and approximations that are used for the calculations, for example, the choice of active space.

Verlagsausgabe §
DOI: 10.5445/IR/1000125387
Veröffentlicht am 22.12.2020
DOI: 10.1002/qua.26515
Zitationen: 1
Zitationen: 1
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Photonenforschung und Synchrotronstrahlung (IPS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 0020-7608, 1097-461X
KITopen-ID: 1000125387
HGF-Programm 56.03.10 (POF III, LK 01) Material a. Processes f. Energy Technol.
Erschienen in International journal of quantum chemistry
Verlag Wiley-VCH Verlag
Band 121
Heft 3
Seiten Art. Nr.: e26515
Vorab online veröffentlicht am 26.10.2020
Schlagwörter electronic structure theory, transition metal chemistry, x-ray absorption spectroscopy
Nachgewiesen in Web of Science
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