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Chinese Journal of Structural Chemistry 2013年第9期32卷 1367-1373页

作者：魏林恒王子梁李明雪 College of Environment and Planning Henan University College of Chemistry and Chemical Engineering Henan University

A cocrystal based on 1,3-di（4-pyridyl）propane and 3-（（4′-carboxybenzyl）oxy）benzoic acid,C13H14N2·C15H12O5,has been synthesized and characterized by single-crystal X-ray *** compound crystallizes in monoclinic,space group P21 /c with a = 11.639（4）,b = 9.808（3）,c = 20.854（6）,β = 91.242（7）°,V = 2380.0（13）3,C28H26N2O5,Mr = 470.51,Dc = 1.313 g/cm3,μ（MoKα） = 0.091 mm-1,F（000） = 992,Z = 4,the final R = 0.0677 and wR = 0.1477 for 4175 observed reflections（I 2σ（I））.Intermolecular N H···O hydrogen bonds link two kinds of components into a one-dimensional chain in [10-1] direction and adjacent chains are further arranged into a two-dimensional network by π···π and C H···π *** of intermolecular interactions and crystal packing via hirshfeld surface analysis reveals that the close contacts are mainly focused on weak *** theoretical investigations with HF/6-31G（d） method were performed,and its stability,frontier molecular orbital composition and Mulliken charge distribution were also discussed.

关键词： crystal structure quantum hirshfeld surface hydrogen bond cocrystal

Physicochemical characterization, the hirshfeld surface, and biological evaluation of two meloxicam compounding pharmacy samples

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Journal of Pharmaceutical Analysis 2018年第2期8卷 103-108页

作者： Luciana F.A.Romani Maria I.Yoshida Elionai C.L.Gomes Renes R.Machado Felipe F.Rodrigues Marcio M.Coelho Marcelo A.Oliveira Maria B.Freitas-Marques Rosane A.S.San Gil Wagner N.Mussel Department of Chemistry Institute of Exact Sciences Federal University of Minas Gerais Department of Pharmaceutical Products Faculty of Pharmacy Federal University of Minas Gerais Health Science Department Federal University of Espírito Santo Campus Sao Mateus Institute of Chemistry Federal University of Rio de Janeiro Campus Fundao

Meloxicam(MLX) is an anti-inflammatory drug susceptible to variations and crystalline transitions. In compounding pharmacies, the complete crystallographic evaluation of the raw material is not a routine procedure. We performed a complete crystallographic characterization of aleatory raw MLX samples from compounding pharmacies. X-ray diffraction indicated the presence of two crystalline forms in one sample. DSC experiments suggested that crystallization, or a crystal transition, occurred differently between samples. The FTIR and ~1H NMR spectra showed characteristic assignments.^(13)C solid-state NMR spectroscopy indicated the presence of more than one phase in a sample from pharmacy B. The hirshfeld surface analysis, with electrostatic potential projection, allowed complete assignment of the UV spectra in ethanol solution. The polymorph I of meloxicam was more active than polymorph III in an experimental model of acute inflammation in mice. Our results highlighted the need for complete crystallographic characterization and the separation of freely used raw materials in compounding pharmacies,as a routine procedure, to ensure the desired dose/effect.

关键词： Meloxicam Polymorphism hirshfeld surface Anti-inflammatory activity

Structural Investigation,Quantum Mechanical Study and hirshfeld surface Analysis of One Novel Adduct Based on Aminopyridinium and Biphenyl-2,4′-dicarboxylate

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Chinese Journal of Structural Chemistry 2013年第5期32卷 756-762页

作者：王子梁魏林恒李明雪 College of Chemistry and Chemical Engineering Henan University College of Environment and Planning Henan University

One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886（16）, b = 9.2886（16）, c = 16.746（6） , γ = 120°, V = 1251.2（5） 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ（MoKα） = 0.095 mm-1, F（000） = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections （Ⅰ 〉 2σ（Ⅰ））. Its electronic structure was calculated at the RHF/6-31G（d） level and a detailed analysis of intermolecular interactions was used by hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22（8） rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.

关键词： crystal structure quantum hirshfeld surface fingerprint plot hydrogen bond

Structural Study, Vibrational, Optical, Thermal Properties and hirshfeld surface Analysis of a New Iron (III) Complex: FeCl4(C5N2H6)(C5N2H5)

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Crystal Structure Theory and Applications 2021年第1期10卷 14-26页

作者： Amal Arouri Rihab Dridi Riadh Kefi Mohamed Faouzi Zid Laboratory of Materials Crystal Chemistry and Applied Thermodynamics Faculty of Sciences of Tunis University of Tunis El Manar Tunis Tunisia Laboratory of Chemistry of Materials Faculty of Sciences of Bizerte University of Carthage Bizerte Tunisia

The title compound, FeCl4(C5N2H6)(C5N2H5) consists of two [(C5N2H6) (C5N2H5)]+ organic cations and [FeCl4]- anion. The geometry of the iron ion is tetrahedral, formed by four chlorine atoms. The complex was characterized by single crystal X-ray diffraction, Fourier Transform Infrared spectroscopy, thermal analysis and UV-Visible spectroscopy. hirshfeld surface analysis was also used for understanding the intermolecular interactions in the crystal packing. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the monoclinic system, P21/c space group with a = 7.598 (3) Å, b = 13.694 (4) Å, c = 17.105 (5) Å, β = 97.203 (6)° V = 1765.7 (10) Å3 and Z = 4. The [FeCl4]- anion and [(C5N2H6)(C5N2H5)]+ cations are linked through three-dimensional hydrogen-bonding network consisting of N-H...Cl and π-π interactions. hirshfeld surface analysis and the related 2D fingerprint plots reveal that the complex is dominated by N-H...Cl contacts.

关键词： Complex Crystal Structure X-Ray Analysis Optical Study Thermal Analysis hirshfeld surface

Crystal Packing Studies, Thermal Properties and hirshfeld surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand

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Open Journal of Inorganic Chemistry 2021年第3期11卷 63-84页

作者： Divine Mbom Yufanyi Hubert Jean Nono Amah Colette Benedicta Yuoh Che Dieudonne Tabong Wirsiy Judith Agwara Moise Ondoh Department of Fundamental Science Higher Technical Teachers’ Training College The University of Bamenda Bamenda Cameroon Department of Chemical and Biological Engineering National Higher Polytechnic Institute The University of Bamenda Bamenda Cameroon Department of Chemistry Faculty of Science The University of Bamenda Bamenda Cameroon Department of Chemistry Higher Teacher Training College The University of Bamenda Bamenda Cameroon Department of Inorganic Chemistry Faculty of Science University of Yaounde I Yaounde Cameroon

Reaction of zinc acetate, potassium thiocyanate and the ligand 3-ampy gave the discrete tetrahedral complex [Zn(NCS)2(3-ampy)2] in which 3-ampy chelates in a monodentate fashion through its pyridine-N atom. It was characterized by single crystal X-ray diffraction, infrared, and elemental analysis. Density Functional Theory calculations were performed in order to gain insights into the role of weak molecular interactions in the complex that influence the self-assembly process and crystal packing. X---H (X = H, C, N and S) inter-actions. S-H interactions (30.2%) were found to be the main interactions that hold the molecules in the crystal structure. Furthermore, the thermolysis of the complex was studied in order to evaluate whether it was suitable as a precursor for zinc sulphide.

关键词： Aminopyridine DFT Studies hirshfeld surface Thiocyanate Zinc

Hydrothermal Synthesis, Structural Investigation and Characterization of an Organic-inorganic Hybrid, [Co(BⅡM)_3]_2H[BW_(12)O_(40)]·7H_2O

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Chinese Journal of Structural Chemistry 2014年第9期33卷 1346-1352页

作者：王子梁翟秋阁 College of Chemistry and Chemical Engineering Henan University College of Chemistry and Chemical Engineering Xinyang Normal University

An organic-inorganic hybrid based on a-Keggin-typed [BWI2040]5- anionic cluster, [Co（BIIM）3]2H[BWx2040]＇7H20 （BIIM = 2,2＂-biimidazole）, was hydrothermally synthesized and structurally characterized by thermogravimetric analysis, IR and UV spectra. The title compound crystallizes in monoclinic, space group P21/n with a = 12.3490（10）, b = 33.270（3）, c = 18.9660（16） A, β = 105.9950（10）°, V= 7490.5（11） A3, C36HsoBCo2N24047W12, Mr = 3905.80, Dc = 3.45 l g/cm3, μ（MoKa） = 18.886 rnm-1, F（000） = 6972, Z = 4, S = 1.004, the final R = 0.0404 and wR = 0.0914 for 14683 observed reflections （1 〉 2tr（/））. The compound consists of two isolated [Co（BIIM）3]2＋ cations and one [BW12040]5 anion, in which each Co2＋ ion is coordinated by six N atoms from three BIIM ligands displaying a regular CoN6 octahedron. These components are finally linked together via N-H...O（polyoxometalate and wate） hydrogen bonds into a two-dimensional framework. Full investigation of the intermolecular interactions by hirshfeld surface and fingerprint plots clearly indicates that there are rare W--Oterminal···πimidazole ring interactions which cooperate with the classical N-H···O hydrogen bonds to stabilize the structural packing.

关键词： crystal structure cobalt Keggin hirshfeld surface fingerprint plots

Comparison and Relation between Crystal Structures and Magnetic Properties of Two Manganese(Ⅱ)Coordination Polymers Based on(Triazol-1-yl)iso/terephthalic Acid

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Chinese Journal of Structural Chemistry 2021年第11期40卷 1469-1474,1407页

作者： YAN Juan-Zhi ZHAO Dan LU Li-Ping Taiyuan University Taiyuan 030032China Institute of Molecular Science Shanxi UniversityTaiyuan 030006China

One new Mn(Ⅱ)coordination polymer,[Mn(Htia)_(2)(H_(2)O)_(2)]_(n)·2nH_(2)O(1,H_(2)tia=4-(1,2,4-triazol-1-yl)isophthalic acid)has been synthesized in mixed solvents under solvothermal *** characterizations including single-crystal XRD,elemental analysis,IR spectroscopy,thermogravimetric analysis and powder XRD were performed to verify the *** 1 displays a one-dimensional(1D)chain and is similar to a reported Mn(II)complex 2{[Mn(Htta)_(2)(H_(2)O)_(2)]·2H_(2)O}_(n).It crystallizes in triclinic P1 space group,with a=7.5557(3),b=7.5974(3),c=11.8448(4)Å,α=90.088(1)°,β=95.863(1)°,γ=113.668(1)°,V=618.81(4)Å^(3),Z=1,M_(r)=591.36 g/mol,D_(c)=1.587 mg/m^(3),μ=0.609 mm^(-1),F(000)=303,GOOF=1.062,the final R=0.0359and w R=0.0818 for 4272 observed reflections with I>2σ(I).Based on two similar structures,hirshfeld surface analysis confirmed both structures are mainly stabilized by O···H/H···O and C···H/H···C hydrogen ***,weak ferromagnetic behaviors between adjacent Mn(II)ions in 1D chain are obtained.

关键词： manganese(Ⅱ)complexes (triazol-1-yl)iso/terephthalic acid crystal structure hirshfeld surface magnetic properties

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Syntheses,Crystal Structures and Theoretical Studies of Three Novel Salts of Vortioxetine and the Investigation of Their Solubility

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Chinese Journal of Structural Chemistry 2016年第11期35卷 1645-1654页

作者：张硕张宪瑞何赛飞李晶张雷 School of Bioscience and Bioengineering South China University of Technology

Three new vortioxexine （VOT） salts with salicylic acid （SA）, 5-fluorouracil （FU） and （p-nitrophenyl）-acetic acid （PA） have been synthesized and characterized in detail. In VOT-SA（1：1）, the protonated VOT and deprotonated salicylic anion form a tetrameric unit with the R4 4（12） synthon via N（1）–H（1）…O（1）^a （a： x–1, y, z） and N（1）–H（2）…O（2）^b （b： –x, –y, –z＋1） hydrogen bonds. However, in VOT–FU（1：2）, the protonated VOT and deprotonated 5-fluorouracil anion feature an R4 4（16） ring motif via N（1）–H（1）…O（2）^c （c： –x＋1, –y＋1, –z＋1） and N（1）– H（2）…O（1）^d （d： x, y–1, z） hydrogen bonds. The neutral FU extends the R4 4（16） ring to form a two-dimensional structure through R2 2（8） N–H…O and N（6）–H（4）…N（4）……e （e： –x＋1, y–1/2, –z＋1/2） hydrogen bonds. In VOT-PA（1：1）, PA molecules are linked through N（1）–H（1）…O（1）f （f： –x＋1, y＋1/2, –z＋1） and N（1）–H（2）…O（2）, which forms a right-handed helical structure. Furthermore, components of the crystalline phase have also been investigated in terms of their corresponding hirshfeld surface, and the salification improves the equilibrium solubilities and dissolution rates of VOT in three salts at 25 ℃ in water.

关键词： vortioxetine crystal structure hirshfeld surface equilibrium solubility powder dissolution

Temperature-controlled Structural Diversity of Two Cd(Ⅱ) Coordination Polymers Based on the Dicarboxylate Ligand

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Chinese Journal of Structural Chemistry 2022年第2期41卷 14-22,I0007页

作者： CHEN Fang-Min ZHOU Chi-Chi HE Xiong LI Yan ZHANG Xiu-Qing College of Chemistry and Bioengineering Guangxi Key Laboratory of Electrochemical and Magnetochemical Functional MaterialsGuilin University of TechnologyGuilin 541004China

Two new 3-D Cd(Ⅱ) coordination polymers with p-phthalic acid (p-BDC) and 4,4′-dipyridylamine (4,4′-dpa),namely[Cd_(2)(p-BDC)_(2)(4,4′-dpa)_(2)]_(n) 1 and{[Cd(p-BDC)(4,4′-dpa)(H_(2)O)]·4H_(2)O}_(n) 2 were successfully synthesized under hydrothermal conditions at 120 and 140℃.They were characterized by single-crystal X-ray diffraction,IR,PXRD and *** was further characterized by hirshfeld surface (HS)analysis for complex *** luminescent properties of the complexes have also been investigated.

关键词： Cd(Ⅱ)coordination polymers p-phthalic acid hirshfeld surface Luminescent properties

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hirshfeld surfaces用于溶剂化物分子间相互作用分析

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Hirshfeld surfaces用于溶剂化物分子间相互作用分析