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In the case of similar iridium(I) carbonyl complexes bearing normal porphyrinato ligands, gradual photodecomposition was observed. (a) Ogoshi, H.; Setune, J.; Yoshida, J. J. Organomet. Chem. 1978, 159, 317.
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33646942013
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note
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2 = 0.935 (all data), CCDC reference number 293083.
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16
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33748241529
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Because no X-ray structures for iridium dicarbonyl complexes bearing tetrapyrrolic ligands were reported yet, comparison was achieved with some sapphyrin derivatives, (a) Burrell, A. K.; Sessler, J. L.; Cyr, M. J.; McGhee, E.; Ibers, J. A. Angew. Chem., Int. Ed. Engl. 1991, 30, 91.
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33646934789
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note
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1H NMR signals were similar to those of 2, and the absorption spectrum of the mixture closely resembled that of 2. Hence, the mixture consisted of A and its isomer with different coordination sites of the inner Ir atom.
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19
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33646916721
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note
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All of the calculations were performed by a B3LYP method with a Gaussian03 program package. For structural optimizations, the LANL2DZ basis set was used for Ir and the 6-31G** basis sets were used for the other atoms. The NMR calculations were achieved with GIAO method, where the LANL2DZ basis set was used for Ir and the 6-311++G** basis sets were used for the other atoms.
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