Home Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation
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Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation

  • Hans Bock , Sven Holl and Volker Krenzel
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 56 Issue 1

Abstract

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 Cδ㊀ → Iδ㊉ in HCI3, which contains well over 97% iodine.

Keywords: Tri-and Tetraiodo-Substituted Carbon Compounds; Density Functional Theory Calculations
Received: 2000-8-9
Published Online: 2014-6-2
Published in Print: 2001-1-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Articles in the same Issue

  1. Titelei
  2. Contents
  3. Structure and Properties of the Stannides CeAuSn, Ce3Rh4Sn13, and Ce3Ir4Sn13
  4. Darstellung und spektroskopische Charakterisierung von Natriumpentacyano(phosphan/phosphit)ferraten(III) / Preparation and Spectroscopic Characterization of Sodium Pentacyano(phosphane/phosphite)ferrates(III)
  5. Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation
  6. Synthesis and Structure of Chiral Silatranes Derived from Terpenes
  7. Kristallstruktur von Tetraphenylphosphonium Dichloroiodat(I) [PPh4][ICl2] / Crystal Structure of Tetraphenylphosphonium Dichloroiodate(I) [PPh4][ICl2]
  8. Crystal Structure and Magnetic Properties of a Linear Trinuclear Ni(II) Complex
  9. New Information on the Na-Ti-Se Ternary System
  10. Some Organic-Inorganic Hybrid Compounds Based on iso– Thiuronium Cations and Lead Halide Anions
  11. Metallkomplexe mit biologisch wichtigen Liganden, CXXXI*. Pentamethylcyclopentadienyl-Halbsandwich-Komplexe von Rhodium und Iridium mit Glycosyl-«-iminocarboxylaten als Chelat-Liganden / M etal C om plexes of Biologically Im portant Ligands, CXXXI*. Pentam ethylcyclopentadienyl Halfsandwich Complexes of Rhodium and Iridium with Glycosyl-a-im inocarboxylates as Chelate Ligands
  12. Metallkomplexe mit biologisch wichtigen Liganden, CXXXII*. N,O-Chelatkomplexe von Palladium(II), Platin(II) und Iridium(III) mit dem Anion von Glucosaminsäure (2-Amino-2-deoxy-D-gluconsäure) / Metal Complexes of Biologically Important Ligands, CXXXII*. N ,O -Chelate Complexes of Palladium (II), Platinum (II), and Iridium (III) with the Anion of Glucosaminic Acid (2-Amino-2-deoxy-D-gluconic Acid)
  13. Synthese und Struktur von benzylsubstituierten Derivaten des Dinickel-Tripeldeckerkomplexes μ-η5,η5(2,3–Dihydro–1,3-diborolyl)-(η3–allyl)(η4–1,5–hexadien) dinickel / Synthesis and Structure of Benzyl Substituted Derivatives of the Dinickel Triple-Decker Complex μ–η5, η5–(2 ,3–Dihydro–1,3 -diborolyl)– (η3–allyl)(η4– 1,5 -hexadiene)dinickel
  14. Synthesis and Crystal Structure of Mn2(C2H5NH2)2Sb2S5 Exhibiting a Reversible Phase Transition
  15. Darstellung, 11B-, 13C-NMR- und Schwingungsspektren von Cs2[B6Cl5(p-C6H4(NI-I2))] sowie Kristallstruktur von (Ph4P)2[B6Cl5(p-C6H4(NH2))]·2CH3CN · 0,5 Et2O / Preparation, 11B, 13C NMR and Vibrational Spectra of Cs2[B6Cl5(p-C6H4(NH2))] and Crystal Structure of (Ph4P)2[B6Cl5(p-C6H4(NH2))]· 2CH3CN · 0.5 Et2O
  16. Dimeres Di(N-lithium–tert–butylamino)bis(dimethylamino)silan - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Darstellung und Kristallstruktur / Dimeric Di(N -lithio-tert-butylamino)bis(dimethylamino)silane - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Synthesis und Crystal Structure
  17. Über Komplexe des Typs {(PhC=C)3P}3M(CO)3 (M = Cr, Mo, W) / On Complexes of the Type {(PhC=C)3P}3M(CO)3 (M = Cr, Mo, W)
  18. Crystallographic and Spectroscopic Evidence of O-Bonding in 3d-MetaI Dicyanomethanidonitrite Complexes
  19. Orthoamide, LV [1]. C7H7N3O6 - Tris(diformylamino)methan („Formylaalen“) - ein Orthoameisensäureamid-Derivat mit sechs Formylgruppen / Orthoam ides, LV [1]. C7H7N3O6 - Tris(diformylamino)methane ( “Formylaalen”) - an Orthoformic Acid Amide Derivative with Six Formyl Groups
  20. Effekt der Germaniumisotope auf die chemische Verschiebung von 19F in Difluordimethylgerman und von 13C in Tetramethylgerman / Germanium Isotope Effect on the 19F Chemical Shift in Difluorodimethylgerm ane and the 13C Chemical Shift in Tetram ethylgermane
https://doi.org/10.1515/znb-2001-0104
Keywords for this article
Tri-and Tetraiodo-Substituted Carbon Compounds; Density Functional Theory Calculations

Articles in the same Issue

  1. Titelei
  2. Contents
  3. Structure and Properties of the Stannides CeAuSn, Ce3Rh4Sn13, and Ce3Ir4Sn13
  4. Darstellung und spektroskopische Charakterisierung von Natriumpentacyano(phosphan/phosphit)ferraten(III) / Preparation and Spectroscopic Characterization of Sodium Pentacyano(phosphane/phosphite)ferrates(III)
  5. Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation
  6. Synthesis and Structure of Chiral Silatranes Derived from Terpenes
  7. Kristallstruktur von Tetraphenylphosphonium Dichloroiodat(I) [PPh4][ICl2] / Crystal Structure of Tetraphenylphosphonium Dichloroiodate(I) [PPh4][ICl2]
  8. Crystal Structure and Magnetic Properties of a Linear Trinuclear Ni(II) Complex
  9. New Information on the Na-Ti-Se Ternary System
  10. Some Organic-Inorganic Hybrid Compounds Based on iso– Thiuronium Cations and Lead Halide Anions
  11. Metallkomplexe mit biologisch wichtigen Liganden, CXXXI*. Pentamethylcyclopentadienyl-Halbsandwich-Komplexe von Rhodium und Iridium mit Glycosyl-«-iminocarboxylaten als Chelat-Liganden / M etal C om plexes of Biologically Im portant Ligands, CXXXI*. Pentam ethylcyclopentadienyl Halfsandwich Complexes of Rhodium and Iridium with Glycosyl-a-im inocarboxylates as Chelate Ligands
  12. Metallkomplexe mit biologisch wichtigen Liganden, CXXXII*. N,O-Chelatkomplexe von Palladium(II), Platin(II) und Iridium(III) mit dem Anion von Glucosaminsäure (2-Amino-2-deoxy-D-gluconsäure) / Metal Complexes of Biologically Important Ligands, CXXXII*. N ,O -Chelate Complexes of Palladium (II), Platinum (II), and Iridium (III) with the Anion of Glucosaminic Acid (2-Amino-2-deoxy-D-gluconic Acid)
  13. Synthese und Struktur von benzylsubstituierten Derivaten des Dinickel-Tripeldeckerkomplexes μ-η5,η5(2,3–Dihydro–1,3-diborolyl)-(η3–allyl)(η4–1,5–hexadien) dinickel / Synthesis and Structure of Benzyl Substituted Derivatives of the Dinickel Triple-Decker Complex μ–η5, η5–(2 ,3–Dihydro–1,3 -diborolyl)– (η3–allyl)(η4– 1,5 -hexadiene)dinickel
  14. Synthesis and Crystal Structure of Mn2(C2H5NH2)2Sb2S5 Exhibiting a Reversible Phase Transition
  15. Darstellung, 11B-, 13C-NMR- und Schwingungsspektren von Cs2[B6Cl5(p-C6H4(NI-I2))] sowie Kristallstruktur von (Ph4P)2[B6Cl5(p-C6H4(NH2))]·2CH3CN · 0,5 Et2O / Preparation, 11B, 13C NMR and Vibrational Spectra of Cs2[B6Cl5(p-C6H4(NH2))] and Crystal Structure of (Ph4P)2[B6Cl5(p-C6H4(NH2))]· 2CH3CN · 0.5 Et2O
  16. Dimeres Di(N-lithium–tert–butylamino)bis(dimethylamino)silan - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Darstellung und Kristallstruktur / Dimeric Di(N -lithio-tert-butylamino)bis(dimethylamino)silane - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Synthesis und Crystal Structure
  17. Über Komplexe des Typs {(PhC=C)3P}3M(CO)3 (M = Cr, Mo, W) / On Complexes of the Type {(PhC=C)3P}3M(CO)3 (M = Cr, Mo, W)
  18. Crystallographic and Spectroscopic Evidence of O-Bonding in 3d-MetaI Dicyanomethanidonitrite Complexes
  19. Orthoamide, LV [1]. C7H7N3O6 - Tris(diformylamino)methan („Formylaalen“) - ein Orthoameisensäureamid-Derivat mit sechs Formylgruppen / Orthoam ides, LV [1]. C7H7N3O6 - Tris(diformylamino)methane ( “Formylaalen”) - an Orthoformic Acid Amide Derivative with Six Formyl Groups
  20. Effekt der Germaniumisotope auf die chemische Verschiebung von 19F in Difluordimethylgerman und von 13C in Tetramethylgerman / Germanium Isotope Effect on the 19F Chemical Shift in Difluorodimethylgerm ane and the 13C Chemical Shift in Tetram ethylgermane
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