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An investigation of the properties of putative OH-based compound II is in progress and the results will be published elsewhere.
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We do not observe tilting of the phenolate ligand with respect to the perpendicular to the porphyrin plane when viewing it along the perpendicular direction to the benzene ring. Probably the differences in electronic state between compound I (ref 11) and compound II (this work) are responsible for this variation.
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42
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note
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ε coordinate would be an interesting exercise to illustrate the influence of the excited-state structure on the dynamics of the system. However, this is out of the scope of the present study.
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An investigation of the catalytic reaction path using QM/MM methods is in progress
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An investigation of the catalytic reaction path using QM/MM methods is in progress.
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