Complementary Selenium路路路Iodine Halogen Bonding and Phenyl Embraces: Cocrystals of Triphenylphosphine Selenide with Organoiodides

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• 作者：Hadi D. Arman ; Erin R. Rafferty ; Craig A. Bayse ; William T. Pennington
• 刊名：Crystal Growth & Design
• 出版年：2012
• 出版时间：September 5, 2012
• 年：2012
• 卷：12
• 期：9
• 页码：4315-4323
• 全文大小：566K
• 年卷期：v.12,no.9(September 5, 2012)
• ISSN：1528-7505

文摘

Se路路路I Halogen bonding (XB) between triphenylphosphine selenide and organoiodides: 1,2-diiodotetrafluorobenzene (1,2-F₄DIB), 1,4-diiodotetrafluorobenzene (1,4-F₄DIB), and tetraiodoethylene (TIE) has been used to assemble molecules into finite adducts, chains, and two-dimensional layers. Phenyl embraces involving the triphenylphosphine groups extend these moieties into additional dimensions, leading in two cases (1,4-F₄DIB and TIE) to open structures, with filled or partially filled cavities. Comparison of structural parameters for 26 reported zigzag chains of embracing Ph3XY reveals that this synthon can adapt its registry to accommodate widely diverse structures. The strengths of the XB interactions were analyzed using natural bond orbital (NBO) theory, which provides an estimate of the energy of a donor鈥揳cceptor interaction (螖E_d鈫抋) through localization of the molecular orbitals. Structures of 1:1 and 1:2 XB complexes of Ph₃P鈺怱e with 1,2-F₄DIB and 1,4-F₄DIB were optimized at the DFT(B97-1)/BSI level. The bond distance and angles obtained are in reasonably good agreement with the experimentally observed structures.