Does [I3]+ act as an "[I]+" donor to CH3CN and N2O? Structure of [H3CCN-I-NCCHa] +[AsF6]-

Inorganic Chemistry

Volumn 48, Issue 21, 2009, Pages 9983-9985

  Crawford, Margaret Jane ^a   Göbel, Michael ^a   Karaghiosoff, Konstantin ^a   Klapötke, Thomas M ^b   Welch, Jan M ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70350452451     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9015492     Document Type: Article

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38. -).
39. 2[I > σ(I)] = 0.0320, S = 0.877. CCDC 643230.
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42. The structure and frequency calculations were performed with Becke's B3 three parameter hybrid functional using the LYP correlation functional (B3LYP). For all H, C, N, and O a correlation consistent polarized triple-ξ basis set was used (cc- pVTZ). For I an energy consistent multielectron Wood-Boring pseudopotential (ECP-46-MWB) treating 46 core electrons was used. The valence electrons of iodine were calculated with a basis set using the following contraction: (16s12p4d2f)/[3s3p2d2f]. Further details and the literature citations for the computational section are given in the Supporting Information.
43. 2O. The reaction vessel was allowed to slowly warm to room temperature whereby a chocolate brown solution was observed and stirred at this temperature overnight. No change in the contents of the reaction vessel or the precipitation of elemental iodine were observed, indicating that no reaction had occurred.