Rethinking gold(II) porphyrins: an inherent wave distortion
Relativistic DFT (OLYP-D3/ZORA-STO-TZ2P) calculations predict low adiabatic ionization potentials for gold(II) porphyrins, from 4.60 eV for Au[TPP] (TPP $=$ tetraphenylporphyrin) to 5.34 eV for Au[TPFPP] [TPFPP $=$ tetrakis(pentafluorophenyl)porphyrin]. These values are over 1 eV lower than those ca...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2024-01-01
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| Series: | Comptes Rendus. Chimie |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.264/ |
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