Br2 dissociation in water clusters: the catalytic role of water

Santoyo-Flores, J. J.; Cedillo, Andrés; Bernal-Uruchurtu, Margarita I.

doi:10.1007/s00214-012-1313-9

Cited by 5 publications

(1 citation statement)

References 27 publications

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“…According to reported voltammetric measurements, the fraction of ∼0.9% of the whole iodine amount converts to triiodide anion in freshly prepared 0.41 mM acetonitrile solution; another reported value of 5% for 0.35 mM I 2 in MeCN looks overestimated (perhaps, due to neglecting the solvent purification from reducing impurities). In water, ionization of halogens may proceed barrier-free with assistance of water molecules. It is not clear to date, what is a driving force for the iodine-halogen bond ionization in organic solvents.…”

Section: Results and Discussionmentioning

confidence: 99%

Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides

Suponitsky

Burakov²,

Kanibolotsky

et al. 2016

J. Phys. Chem. A

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The present work describes the structure and binding of adducts of N,N′-diacetylpiperazine with halogens and interhalogens based on combination of different experimental methods and quantum chemical calculations. On the basis of conductometric and spectro-photometric experimental results, behavior of complexes in the acetonitrile solution was described. The iodine adduct with N,N′-diacetylpiperazine fully degrades into components. Adducts of interhalogens I–X (X = Cl or Br) with N,N′-diacetylpiperazine in acetonitrile partially dissociate to anionic [X–I–X]− and cationic species. In the solid state, molecules are connected via CO···I, C–H···I, and Cl···Cl attractive interactions. N,N′-diacetylpiperazine···dihalogen complex is stabilized by simultaneous CO···I and C–H···I interactions. Such binding mode allows to explain the problems of the direct halogenation of acetyl-containing compounds with molecular halogens as reagents. We believe that the observed binding pattern can be used as prototypical for future design of halogeno complexes.

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Section: Results and Discussionmentioning

confidence: 99%