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 Crystalliz}

Abstract

A )ren [3]: Die asymmetrische Potentialkurve für 2,2'-Diiod-biphenyl zeigt zugleich, daß die Rotation um die zentrale CC-Bindung nur geringe Energie er fordert (2). Demgegenüber wird die DFT-Energiedifferenz zwischen dem 63° verdrillten 1,10-Diiodphenanthren (1:A ) und der DFT-optimierten Struk-Brought to you by | New York University Bobst Library Technical Services Authenticated Download Date | 6/13/15 7:33 AM

Comparison of N···I and N···O Halogen Bonds in Organoiodine Cocrystals of Heterocyclic Aromatic Diazine Mono-N-oxides

“…electrons on the nitrogen and oxygen acceptor sites appear to strengthen the electrostatic attraction compared with the belt of negative potential on iodine acceptor sites. However, the I···I networks of TIE do appear to be influential in directing the packing nature of these cocrystals, even if the three-dimensional I···I framework of TIE itself is never expressly duplicated in these structures. ,− The lattice parameters of TIE ( P 2 1 / c polymorph at room temperature, a = 15.076(2), b = 4.3845(7), c = 12.908(1)) are thematic to a certain degree in the cocrystals of 1B , 3B , 4B , 5B , 2′B , and 5′B where TIE···TIE interactions occur in conjunction with two crystallographic axes of ∼4.0–4.7 Å and ∼12.5–14.0 Å.…”