87-58-1Relevant academic research and scientific papers
Interaction in molecular crystals, 166 [1, 2]. Polyiodo molecules I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 and HCI3: Structure determination following crystallization or by Density Functional Theory calculation
Bock, Hans,Holl, Sven,Krenzel, Volker
, p. 13 - 24 (2007/10/03)
The structures of tri- and tetraiodo-substituted carbon compounds are determined either experimentally by X-Ray Structure Analysis or, because crystallization of tetraiodothiophene could not be achieved, approximated by Density Functional Theory optimization of structural data from a donor/acceptor complex. The structures show noteworthy details such as a second polymorph of tetraiodoethene crystallized by sublimation or herringbone crystal packing patterns of tetraiodopyrrole derivatives. All molecular geometries are discussed and compared based on relativistic density functional theory calculations with 6-31G* basis sets including iodine pseudopotentials. They reproduce even finer structural details due to van der Waals repulsion of the bulky iodo substituents. Natural Bond Orbital (NBO) charge distributions suggest positive partial charges at all iodine centers with the strongest polarization Cδ →Iδ⊕ in HCI3, which contains well over 97% iodine.
Tetraiodopyrrole derivatives as contrast medium and as antiseptic
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, (2008/06/13)
The present invention refers to new contrast media particularly suited for X-ray diagnostic procedures of the human and animal body and also to the new compounds of general formulae (I) and (II). STR1
