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Computational study of solution equilibria formed by diiodine (I2) and the pincer complex [2,6-bis{(Me2NCH2)2}C6H3]PtIII, including intramolecular mobility of I2 involving 'Pt-I2', 'Pt-I···I2' and 'Cpara···I2' species

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posted on 2024-02-21, 21:47 authored by Allan CantyAllan Canty, Gerard van Koten
DFT computation indicates the presence of equilibria with very low barriers when diiodine interacts with the square-planar platinum(II) pincer complex Pt(NCN)I (NCN = [2,6-bis{(dimethylamino)methyl}phenyl-N,C,N]-) in dichloromethane. Species present include square-planar Pt(NCN)(h1-I3) and square-pyramidal Pt(NCN)I(h1-I2) interconverted via a triangular transition state with I2 bridging a Pt-I bond, and interaction of diiodine at the para-position of the arene ring interconverted with Pt(NCN)I(h1-I2) via a transition state with diiodine bridging the Cortho and Cmeta positions. Similar facile intramolecular rearrangements occur for a model system with a molar ratio of 1:2 for Pt:I2, exhibiting species such as Pt(NCN)(h1-I3)(h1-I2) and mobility of diiodine over the (pincer)PtI plane.

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Copyright 2024 Allan Canty and Gerard van Koten

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