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hirshfeld surface analysis for Investigation of Intermolecular Interaction of Molecular Crystals

International Journal of Organic Chemistry 2023年第2期13卷 57-85页

作者： Shintaro Suda Atsunobu Tateno Daisuke Nakane Takashiro Akitsu Department of Chemistry Faculty of Science Tokyo University of Science Tokyo Japan

hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, hirshfeld surface analysis was newly performed, and the resulting 3Dhirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.

关键词： Chemical Crystallography Cambridge Structure Database CIF hirshfeld surface analysis Schiff Base

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A New Dinuclear Zinc Polymer Based on 3-Methoxy-2-hydroxybenzaldehyde:Synthesis,Structure,Spectral Characterization and hirshfeld surface analysis

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Chinese Journal of Structural Chemistry 2018年第2期37卷 312-321页

作者：易茗赵儒霞王敦球肖瑜 Guangxi Collaborative Innovation Center for Water Pollution Control and Water Safety in Karst Area Guilin University of Technology

A highly efficient fluorescence material dinuclear zinc polymer [Zn2（mhbd）2（dca）2]n （1, Hmhbd is 3-methoxy-2-hydroxybenzaldehyde, dca is N（CN）2？） has been synthesized under room temperature and structurally characterized by elemental analysis, IR, and single-crystal X-ray diffraction. The structure belongs to the triclinic system, space group P with a = 8.475（1）, b = 9.595（1）, c = 15.001（1） A, α = 86.84（1）, β = 81.10（1）, γ = 68.78（1）°, Mr = 565.15, V = 1123.5（1）？3, Dc = 1.671 g？cm–3, F（000） = 568, μ = 2.185 mm–1, R = 0.0451, and wR = 0.1297. 1 is a dinuclear zinc complex which further constructs a 1D chain through double μ1,5-dca bridge. Luminescent property and hirshfeld surface analysis of 1 have been studied. The result indicates that the fluorescence intensity of complex 1 is forty-one times the fluorescence intensity of Hmhbd ligand.

关键词： room temperature synthesis dinuclear zinc polymer crystal structure luminescence hirshfeld surface analysis

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A New Non-centrosymmetric Microporous Fluorinated Iron Phosphate： Structural Elucidation, Spectroscopic Study and hirshfeld surface analysis

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Chemical Research in Chinese Universities 2016年第4期32卷 519-526页

作者： Nabaa BOUZIDIA Besma HAMDI Abdelhamid BEN SALAH Laboratory of Materials Science and Environment Faculty of Sciences of Sfax University of Sfax PB 1171 3000 SFAX Tunisia

The crystal structure of a new non-centrosymmetric microporous fluorinated iron phosphate, （H30）2[Fe4（H2O）2F4（PO4）2（HPO4）2]（H2O）, was determined by single crystal X-ray diffraction analysis and the result reveals that it belongs to the orthorhombic system with four molecules in the unit cell（space group P212121）. Thus, the complex was characterized by powder X-ray diffraction, spectroscopic techniques（Fourier transform infrared and Fourier transform Raman） and 19F MAS NMR. The elemental analysis of the sample was also carried out. The chiral inorganic sheets, which stacked along [100] showed the presence of FeF2O4 as well as FeF2O3H2O octahedra, PO4 besides HPO4 tetrahedra, hydronium ions（H3O＋） and isolated water molecules. hirshfeld surface analysis, especially dnom surface and fingerprint plots, were used for decoding the intermolecular interactions in the crystal network and the contribution of component units for the construction of the 3D architecture. From the hirshfeld surfaces and 2D fingerprint analysis, it was found that the subtle interactions, such as H...H associating the third intense interaction of all intercontacts, provide extra stabilization in addition to the presence of the strong hydrogen bonds mentioned above.

关键词： Non-centrosymmetric structure Iron fluorinated phosphate hirshfeld surface analysis

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Crystal structures and phase transitions in two new hybrid crystals: (Me_(3)NCH_(2)CH_(2)X)_(4)[Ni(NCS)_6](X=Cl and Br)

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Chinese Chemical Letters 2023年第3期34卷 486-489页

作者： De-Xuan Liu Zhi-Hong Yu Xiao-Xian Chen Wei-Xiong Zhang Xiao-Ming Chen MOE Key Laboratory of Bioinorganic and Synthetic Chemistry School of ChemistrySun Yat-sen UniversityGuangzhou 510275China

Understanding phase transitions in multi-component crystals is of importance for regulating specified functional materials.Herein,we present two new organic-inorganic hybrid crystals,(Me_(3)NCH_(2)CH_(2)X)_(4)[Ni(NCS)_6](X=Cl and Br),revealing distinct phase transitions.Specifically,the Clsubstituted cations weakly interact with discrete inorganic part hence reveal step-wise dynamic changes upon heating,which result in multi-step solid-solid phase transitions (P1-P2_1/n-A2/a-Cmce) including a ferroelastic one with a spontaneous strain of 0.0475.Whereas the Br-substituted cations with larger steric effect prevent the solid-solid phase transition but give a solid-liquid phase transition at above 419 K.The present instances well demonstrate the complicity for multi-component crystals arising from the delicate balance established by abundant weak intermolecular interactions,and inspire the design of novel phase-transition materials by judiciously assembling multi-component crystals.

关键词： Hybrid crystal Phase transition Ferroelasticity Intermolecular interaction hirshfeld surface analysis

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analysis of Intra-and Intermolecular Hydrogen Bonds and Quantum Chemical Calculations on 1-(3-Fluorobenzoyl)-3-(4-trifluoromethylphenyl)thiourea

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Chinese Journal of Structural Chemistry 2017年第11期36卷 1759-1770页

作者：乔磊黄洁胡伟张玉秦宝福宋纪蓉高原 School of Chemical Engineering Northwest University/Shaanxi Key Laboratory of Physico-inorganic Chemistry College of Life Science North West Agriculture and Forestry University Ministry of Science and Technology The Palace Museum

1-（3-Fluorobenzoyl）-3-（4-trifluoromethylphenyl）thiourea, C15H10F4N2OS, has been synthesized firstly and determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in monoclinic system, space group C2/c with a = 31.87（3）, b = 7.705（9）, c = 12.591（14） A°, b = 106.06（2）°, V = 2971（6） A°^3, Z = 8, Dc=1.530 g·cm^-1, F（000） = 1392, m = 0.266 mm^–1, S = 1.06, the final R = 0.070 and w R（I 〉 2s（I）） = 0.249. The crystal structure revealed that the carbonyl thiourea unit in the determined compound was mostly planar due in part to the formation of intramolecular N–H···O=C and C–H···S=C hydrogen bonds that form two S（6） rings. The intermolecular contacts of the crystal structure have been preformed based on the hirshfeld surface and their associated 2D fingerprint plots. In the packing diagram of the synthesized compound, the C=S group formed two types of intermolecular hydrogen bonds by the H–N（C=O） group and the H–C of the phenyl ring, respectively, and they formed R2^2（8） and R2^2（14） ring motifs, respectively. The crystal packing form was also stabilized by the intermolecular hydrogen bonds C–H···O（1–x, y, 0.5–z） with the R2^2（10） ring motifs. In addition, supramolecular layers sustained by π-π stacking interactions（between the C（2）～C（7） rings with the C（10）～C（15） rings） are formed in the crystal structure of the title compound. The electronic and reactivity were assessed by the natural bond orbital（NBO） analysis in this study.

关键词： crystal structure hirshfeld surface analysis hydrogen-bonding interactions thiourea derivative

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