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Wechselwirkungen in Molek ¨ulkristallen, 166 [1, 2].

Polyiod-Molek ¨ule I

2

C=CI

2

, (IC)

4

S, (IC)

4

NH, (IC)

4

N-CH

3

und HCI

3

: Strukturbestimmung nach Kristallz ¨uchtung oder durch

Dichtefunktionaltheorie-Berechnung

Interaction in Molecular Crystals, 166 [1, 2]. Polyiodo Molecules I

2

C=CI

2

, (IC)

4

S, (IC)

4

NH, (IC)

4

N-CH

3

and HCI

3

: Structure Determination Following Crystallization or by Density Functional Theory Calculation

Hans Bock, Sven Holl und Volker Krenzel

Institut der Anorganischen Chemie der Universit¨at Frankfurt, Marie-Curie-Str. 11, D-60439 Frankfurt am Main

Sonderdruckanforderungen an Prof. Dr. H. Bock. Fax: +49 (0)69/798 29188.

Dedicated to Professor P. Pyykk¨o for relativistic stimulation Z. Naturforsch.56 b,13–24 (2001); eingegangen am 9. August 2000

Tri- and Tetraiodo-Substituted Carbon Compounds, Density Functional Theory Calculations The structures of tri- and tetraiodo-substituted carbon compounds are determined either expe- rimentally 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 po- lymorph 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 C !Iin HCI3, which contains well over 97% iodine.

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