Comprehensive investigation of the triplet state electronic structure of free-base 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin by a combined advanced EPR and theoretical approach

The nature of the photoexcited triplet state of free-base 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (H2TPPS4−) has been investigated by advanced Electron Paramagnetic Resonance (EPR) techniques combined with quantum chemical calculations. The zero-field splitting (ZFS) parameters, D and E, the...

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Veröffentlicht in:	The Journal of chemical physics 2020-01, Vol.152 (3), p.034201-034201
Hauptverfasser:	Barbon, Antonio, Dal Farra, Maria Giulia, Ciuti, Susanna, Albertini, Marco, Bolzonello, Luca, Orian, Laura, Di Valentin, Marilena
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic energy levels Couplings Dipole moments Electron paramagnetic resonance Electron spin Electronic structure Electrons Mathematical analysis Organic chemistry Polarization (spin alignment) Quantum chemistry Tensors
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