Halogen bonding in 2,5-dichloro-1,4-benzoquinone: Insights from experimental and theoretical charge density analysis

Hathwar V.R.; Gonnade R.G.; Munshi P.; Bhadbhade M.M.; Row T.N.G.

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Halogen bonding in 2,5-dichloro-1,4-benzoquinone: Insights from experimental and theoretical charge density analysis

机译：2,5-二氯-1,4-苯醌中的卤素键：从实验和理论电荷密度分析中获得的见解

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Experimental charge density distribution in 2, 5-dichloro-1, 4-benzoquinone has been carried out using high resolution X-ray diffraction data at 90 K to quantitatively evaluate the nature of C-Cl · · · O=C halogen bond in molecular crystals. Additionally, the halogen bond is studied from geometrical point of view and the same has been visualized using Hirshfeld surface analysis. The obtained results from experimental charge density analysis are compared with periodic quantum calculations using B3LYP 6-31G(d,p) level of theory. The topological values at bond critical point, three-dimensional static deformation density features and electrostatic potential isosurfaces unequivocally establish the attractive nature of C-Cl · · · O = C halogen bond in crystalline lattice.

机译：使用90 K的高分辨率X射线衍射数据进行了2，5-二氯-1，4-苯醌的实验电荷密度分布，以定量评估分子中C-Cl···O = C卤素键的性质晶体。此外，还从几何学的角度研究了卤素键，并使用Hirshfeld表面分析将其可视化。从实验电荷密度分析获得的结果与使用B3LYP 6-31G（d，p）理论水平的周期性量子计算进行比较。键临界点的拓扑值，三维静态变形密度特征和静电势等值面明确地确定了C-Cl···O = C晶格中卤素键的吸引性质。

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《Crystal growth & design》 |2011年第5期|共8页
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Hathwar V.R.; Gonnade R.G.; Munshi P.; Bhadbhade M.M.; Row T.N.G.;
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1. Halogen bonding in 2,5-dichloro-1,4-benzoquinone: Insights from experimental and theoretical charge density analysis [J] . Hathwar V.R., Gonnade R.G., Munshi P., Crystal growth & design . 2011,第5期

机译：2,5-二氯-1,4-苯醌中的卤素键：从实验和理论电荷密度分析中获得的见解
2. Featuring I center dot center dot center dot N Halogen Bond and Weaker Interactions in Iodoperfluoroalkylimidazoles: An Experimental and Theoretical Charge Density Study Published as part of the Crystal Growth and Design Israel Goldberg Memorial virtual special [J] . Forni Alessandra, Franchini Davide, Dapiaggi Federico, Crystal growth & design . 2019,第3期

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3. Charge-Assisted Halogen Bonds in Halogen-Substituted Pyridinium Salts: Experimental Electron Density [J] . Ai Wang, Ruimin Wang, Irmgard Kalf, JPC Bulletin on Iron & Steel . 2017,第5期

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4. Quantum Topology of the Charge density of Chemical Bonds. QTAIM analysis of the C-Br and O-Br bonds. [C] . Rifaat Hilal, Saadullah G. Aziz, Abdulrahman O. Alyoubi, International Conference on Computational Science . 2015

机译：量子拓扑的电荷密度化学键。 C-BR和O-BR债券的Qtai毒分析。
5. Quantum mechanical studies of charge assisted hydrogen and halogen bonds [D] . Nepal, Binod. 2016

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6. Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis [O] . Rahul Shukla, Nicolas Claiser, Mohamed Souhassou, 2018

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7. Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis [O] . Hathwar Venkatesha R, Gonnade Rajesh G, Munshi Parthapratim, 2011

机译：2,5-二氯-1,4-苯醌中的卤素键：实验和理论电荷密度分析的见解
8. Electronic charge density and bonding in (alpha)-boron: An experimental-theoretical comparison. [R] . Switendick, A. C., Morosin, B. 1990

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Halogen bonding in 2,5-dichloro-1,4-benzoquinone: Insights from experimental and theoretical charge density analysis

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