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The geometric structure optimization of iron-tetraphenylporphyrin chloride (Fe(TPP)Cl) and a number of its halogenated complexes have been performed by PM3 semi-empirical quantum calculations. Using molecular modelling based on HF/6-31G * ab initio calculation the activation of O 2 on the surfaces of these complexes has been modeled. The negative Mulliken charge on the Fe atoms obtained...
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