The Experimental Electron Density Distribution in the Complex of (E)-1,2-Bis(4-pyridyl)ethylene with 1,4-Diiodotetrafluorobenzene at 90 K

Riccardo Bianchi; Alessandra Forni; Tullio Pilati

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The Experimental Electron Density Distribution in the Complex of (E)-1,2-Bis(4-pyridyl)ethylene with 1,4-Diiodotetrafluorobenzene at 90 K

机译：（E）-1,2-双（4-吡啶基）乙烯与1,4-二碘四氟苯的络合物在90 K时的实验电子密度分布

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The experimental electron density of the donor-acceptor complex of (E)-1,2-bis(4-pyridyl)ethylene (bpe) with 1,4-diiodotetrafluorobenzene (F_4DIB) at 90 K has been determined with the a spherical atom formalism and analyzed by means of the topological theory of molecular structure. The bpe and F_4DIB molecules are connected by intermolecular I…N bonds into infinite 1D chains. F…H bonds link these chains together to form the crystal assembly. The topological analysis reveals that the C-I bond is of the "closed shell" type. Its bond-critical properties run parallel to those found in metal-metal and metal-ligand bonds of organometallic compounds. the integrated net charges show that the I…N halogen bond has an essentially electrostatic nature, F…F, F…C, and C…C intermolecular interactions, for which a bond path was found, contribute to reinforce the crystal structure.

机译：用球形原子形式确定了（E）-1,2-双（4-吡啶基）乙烯（bpe）与1,4-二碘四氟苯（F_4DIB）的供体-受体配合物在90 K的实验电子密度并借助分子结构的拓扑理论进行了分析。 bpe和F_4DIB分子通过分子间I…N键连接成无限一维链。 F…H键将这些链连接在一起以形成晶体组件。拓扑分析表明，C-1键是“封闭壳”型的。它的键关键性质与有机金属化合物的金属-金属和金属-配体键中发现的性质平行。积分的净电荷表明I…N卤素键具有基本的静电性质，F…F，F…C和C…C的分子间相互作用（发现了键路径）有助于增强晶体结构。

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《Chemistry: A European journal》 |2003年第7期|共8页
作者
Riccardo Bianchi; Alessandra Forni; Tullio Pilati;
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正文语种 eng
中图分类化学;应用化学;
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donor-acceptor systems; electron density; iodine; supra-molecular chemistry; topological analysis;

机译：供体-受体系统;电子密度;碘;超分子化学;拓扑分析;

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1. The Experimental Electron Density Distribution in the Complex of (E)-1,2-Bis(4-pyridyl)ethylene with 1,4-Diiodotetrafluorobenzene at 90 K [J] . Riccardo Bianchi, Alessandra Forni, Tullio Pilati Chemistry: A European journal . 2003,第7期

机译：（E）-1,2-双（4-吡啶基）乙烯与1,4-二碘四氟苯的络合物在90 K时的实验电子密度分布
2. Neutral bis(1,4-diaza-1,3-butadiene)nickel complexes and their corresponding monocations:molecular and electronic structures.A combined experimental and density functional theoretical study [J] . Nicoleta Muresan, Thomas Weyhermuller, Karl Wieghard Dalton transactions: An international journal of inorganic chemistry . 2007,第39期

机译：中性双（1,4-二氮杂-1,3-丁二烯）镍配合物及其对应的单阳离子：分子和电子结构。实验和密度泛函理论的组合
3. Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)_2]~Z(z=2-,1-,0;M=Ni,Pd,Pt,Cu,Au):An Experimental,Density Functional,and Correlated ab Initio Study [J] . Kallol Ray, Thomas Wey her mill ler, Frank Neese, Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2005,第15期

机译：方形平面双（苯-1,2-二硫代lato）金属配合物[M（L）_2]〜Z（z = 2-，1-，0; M = Ni，Pd，Pt，Cu，Au）的电子结构：实验，密度泛函和相关的从头算研究
4. Flexible Metal Organic Framework Compound, Ni(1,2- bis(4-pyridyl)ethylene)Ni(CN)_4_n, for CO2 Sorption Applications [C] . W. Wong-Ng, J. T. Culp, Y.S. Chen ACS National Meeting and Exhibition . 2013

机译：柔性金属有机框架化合物，Ni（1,2-双（4-吡啶基）乙烯）Ni（CN）_4 _N，用于CO2吸附应用
5. Transition-metal-catalyzed enantioselective synthesis and functionalization of 1,2- and 1,4-bis(boronate)esters. [D] . Burks, Heather Elizabeth. 2008

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6. Radial distributions of density within macromolecular complexes determined from dark-field electron micrographs. [O] . A C Steven, J F Hainfeld, B L Trus, 1984

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7. Halogen bonds in the crystal structure of 1,4-diiodotetrafluorobenzene–1,2-bis(4-pyridyl)propane (1/1), C19H14F4I2N2 [O] . Limin Dang, Saijin Huang, Aiwu Yin 2018

机译：1,4-二碘四氟苯甲苯-1,2-双（4-吡啶基）丙烷（1/1），C19H14F4I2N2的卤素键
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The Experimental Electron Density Distribution in the Complex of (E)-1,2-Bis(4-pyridyl)ethylene with 1,4-Diiodotetrafluorobenzene at 90 K

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