Rezumat articol ediţie STUDIA UNIVERSITATIS BABEŞ-BOLYAI

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Iodosylbenzene (iodosobenzene, PhIO) is a known oxygen atom transfer agent with interesting bioinorganic applications (e.g., formation of high-valent iron species), and is regarded as a representative member of a class of hypervalent iodine complexes. Iodine-oxygen bonding is analyzed in this and related complexes, based on molecular orbitals and Mulliken population analyses obtained from density functional theory (DFT) calculations. All data is seen to be straightforwardly interpretable in terms of a sigma dative bond between neutral iodine and oxygen units, as opposed to any alternative explanations involving iodine d-orbitals or hypervalence at the iodine.

Keywords: hypervalence, iodosylbenzene, density functional, iodine