Previously, I explored (computationally) the normal vibrational modes of Co(II)-tetraphenylporphyrin (CoTPP) as a “flattened” species on copper or gold surfaces for comparison with those recently imaged[cite]10.1038/s41586-019-1059-9[/cite]. The initial intent was to estimate the “flattening” energy. There are six electronic possibilities for this molecule on a metal surface. Respectively positively, or negatively charged and a neutral species, each in either a low or a high-spin electronic state. I reported five of these earlier, finding each had quite high barriers for “flattening” the molecule. For the final 6th possibility, the triplet anion, the SCF (self-consistent-field) had failed to converge, but for which I can now report converged results.†
Posts Tagged ‘Porphyrin’
Imaging normal vibrational modes of a single molecule of CoTPP: a mystery about the nature of the imaged species.
Thursday, April 25th, 2019Tags:019-1059-9, 10.1038, Biomolecules, Chelating agents, chemical bonding, Chemical compounds, Chemistry, Coordination chemistry, Coordination complex, Copper, copper metal surface, Cu–CO, E-type, energy, free energy, higher energy, impossible free energy, Inorganic chemistry, Jahn–Teller effect, lowest energy electronic state, Metabolism, metal, metal surface, modest planarisation energy, Molecule, Natural sciences, Physical sciences, planarisation, Porphyrin, reasonable energy, Resonance, Solid-state chemistry, sufficient energy, Teller, Tetraphenylporphyrin
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