scholarly journals Growth, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, Physicochemical Characterization And Cytotoxicity Assays of Novel Organic Triphosphate

2021 ◽  
Author(s):  
Yathreb Oueslati ◽  
Sevgi Kansız ◽  
Necmi Dege ◽  
Cristina de la Torre Paredes ◽  
Antoni Llopis Lorente ◽  
...  
Keyword(s):  
Density Functional ◽  
Three Dimensional ◽  
Physicochemical Characterization ◽  
Basis Set ◽  
Crystallographic Structure ◽  
X Ray Diffraction ◽  
Hybrid Compound ◽  
X Ray ◽  
Molecular Arrangement ◽  
Chemical Procedure

Abstract A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H…O, O-H…O and C-H…O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

scholarly journals Theoretical and X-ray diffraction studies of organic photovoltaic compounds

2014 ◽  
Vol 70 (a1) ◽  
pp. C996-C996
Author(s):  
Abdelkader Chouaih ◽  
Salem Yahiaoui ◽  
Nadia Benhalima ◽  
Manel Boulakoud ◽  
Rachida Rahmani ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Organic Semiconductor ◽  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Hybrid Functional ◽  
X Ray ◽  
Lowest Unoccupied Molecular Orbital

The electronic and structural properties of thiazolic ring derivatives were studied using density functional theory (DFT) and X-ray diffraction in terms of their application as organic semiconductor materials in photovoltaic devices. The B3LYP hybrid functional in combination with Pople type 6-31G(d) basis set with a polarization function was used in order to determine the optimized geometries and the electronic properties of the ground state, while transition energies and excited state properties were obtained from DFT with B3LYP/6-31G(d) calculation. The investigation of thiazolic derivatives formed by the arrangement of several monomeric units revealed that three-dimensional (3D) conjugated architectures present the best geometric and electronic characteristics for use as an organic semiconductor material. The highest occupied molecular orbital (HOMO) . lowest unoccupied molecular orbital (LUMO) energy gap was decreased in 3D structures that extend the absorption spectrum toward longer wavelengths, revealing a feasible intramolecular charge transfer process in these systems. All calculations in this work were performed using the Gaussian 03 W software package.

A New POM-Based Supramolecular Compound: Synthesis, Structure and Adsorptive Property of [Cu(phen)2]3[W6O19]

2014 ◽  
Vol 919-921 ◽  
pp. 2013-2016 ◽  
Author(s):  
Ya Bing Liu ◽  
Hong Jie Wang ◽  
Hong Kai Zhao
Keyword(s):  
Three Dimensional ◽  
Building Blocks ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hybrid Compound ◽  
Adsorptive Property ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Compound Synthesis ◽  
Metal Organic

A POM - based organice - inorganic hybrid compound with the chemical formula of[Cu (phen)2]3[W6O19] (phen = 1,10-phenanthroline) (1) has been hydrothermally synthesized andstructurally characterized by the elemental analysis, and single crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space groupC2/c witha=18.319(4) Å,b= 17.311(4) Å,c= 22.248(4) Å,β= 112.40(3) o,V= 6523(2) Å3,Z= 4, R1= 0.0448, andwR2=0.1218. Compound 1 consists of the [W6O19]3-building blocks and [Cu (phen)2]+metal organic cationic moieties, which are packed together via the extensive hydrogen-bonding interactions to form a three-dimensional supramolecular framework. The adsorption of methylene blue (MB) under UV irradiation with 1 as the heterogeneous adsorbent has been investigated, showing a good adsorptive property of 1 for MB degradation.

Structure, Elastic Constants and XRD Spectra of Extended Solids under High Pressure

MRS Advances ◽  
2018 ◽  
Vol 3 (8-9) ◽  
pp. 499-504 ◽  
Author(s):  
I.G. Batyrev ◽  
S.P. Coleman ◽  
J.A. Ciezak-Jenkins ◽  
E. Stavrou ◽  
J.M. Zaug
Keyword(s):  
Elastic Constants ◽  
Energetic Materials ◽  
Density Functional ◽  
Three Dimensional ◽  
Peak Position ◽  
X Ray Diffraction ◽  
Covalent Bonds ◽  
X Ray ◽  
Extended Solids ◽  
Xrd Patterns

ABSTRACTWe present results of evolutionary simulations based on density functional calculations of a potentially new type of energetic materials called extended solids: P-N and N-H. High-density structures with covalent bonds generated using variable and fixed concentration methods were analysed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction (XRD) spectra. X-ray diffraction spectra were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculated XRD patterns were used to search for the structure of extended solids present at experimental pressures by optimizing data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Elastic constants has been calculated for thermodynamically stable structures of P-N system.

Study on Novel Structure of Potassium Borate Hydrate: K(H4B5O10)·2(H2O)

2012 ◽  
Vol 531-532 ◽  
pp. 409-412
Author(s):  
Hai Xing Liu ◽  
Fang Fang Jian ◽  
Jing Wang ◽  
Guang Zeng ◽  
Hui Juan Yue ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Crystallographic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Potassium Borate ◽  
Polyhydroxy Compounds ◽  
Novel Structure ◽  
Solution Reaction

Numerous stable complexes of boric acid with polyhydroxy compounds, including tartaric, salicylic, citric, malic, and other acids, are known. The structure of some compounds contains polyanion. In this paper, a novel potassium borate hydrate [K(H4B5O10) •2(H2O)] has been synthesized from a solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. Orthorhombic, Aba2. a = 11.0781(14) Å b = 11.1780(15) Å c = 9.0508(11) Å α=β=γ=90°. V= 1120.8(2) Å3. Z=4. Rgt = 0.0244, wRref = 0.0623. T= 298 K. The crystal packing is stabilized by O-H...O hydrogen bonds interaction and three dimensional framwork structure is formed. The work is originality and has a new crystallographic structure shape.

Hydrothermal synthesis and crystal structure of a bisupporting Keggin-polyoxometalate hybrid compound decorated with a copper(II) complex unit

2018 ◽  
Vol 73 (3-4) ◽  
pp. 197-202
Author(s):  
Shu Kui Shi ◽  
Zhan Guo ◽  
Rui Feng ◽  
Lin Yu Jin ◽  
Yan Bai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Nir Spectroscopy ◽  
X Ray Diffraction ◽  
Hybrid Compound ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Keggin Type ◽  
Keggin Polyoxometalate ◽  
Covalently Linked

AbstractA bisupporting Keggin-type polyoxometalate compound, {[CuII(phen)2]2[(HBW12O40)]}[CuIICl2(phen)]2· 2H2O (phen=1,10-phenathroline) (1), has been synthesized through the hydrothermal method and characterized by IR spectroscopy, elemental analysis, UV/Vis/NIR spectroscopy, and powder and single crystal X-ray diffraction. The bisupporting Keggin-polyoxometalate consists of one Keggin-type [HBW12O40]4−core and two covalently linked copper(II) complex fragments [Cu(phen)2]2+. In the crystal structure π···π interactions, C–H···Cl, O–H···Cl, O–H···O and C–H···O hydrogen bonds lead to a three-dimensional supramolecular structure.

scholarly journals Electron crystallography: imaging and single-crystal diffraction from powders

2007 ◽  
Vol 64 (1) ◽  
pp. 149-160 ◽  
Author(s):  
Xiaodong Zou ◽  
Sven Hovmöller
Keyword(s):  
Three Dimensional ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Crystallographic Structure ◽  
X Ray Diffraction ◽  
Electron Crystallography ◽  
X Ray ◽  
X Ray Crystallography ◽  
Dimensional Reconstruction ◽  
Recent Developments

The study of crystals at atomic level by electrons – electron crystallography – is an important complement to X-ray crystallography. There are two main advantages of structure determinations by electron crystallography compared to X-ray diffraction: (i) crystals millions of times smaller than those needed for X-ray diffraction can be studied and (ii) the phases of the crystallographic structure factors, which are lost in X-ray diffraction, are present in transmission-electron-microscopy (TEM) images. In this paper, some recent developments of electron crystallography and its applications, mainly on inorganic crystals, are shown. Crystal structures can be solved to atomic resolution in two dimensions as well as in three dimensions from both TEM images and electron diffraction. Different techniques developed for electron crystallography, including three-dimensional reconstruction, the electron precession technique and ultrafast electron crystallography, are reviewed. Examples of electron-crystallography applications are given. There is in principle no limitation to the complexity of the structures that can be solved by electron crystallography.

X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol Compound

2018 ◽  
pp. 454-461
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Population Analysis ◽  
Diffraction Method ◽  
Dft Method ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Mulliken Population ◽  
Charge Delocalization ◽  
X Ray

(E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol was investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. All theoretical calculations were performed by density functional theory (DFT) method by using B3LYP/6-31G(d,p) basis set. The titled compound showed the preference of enol form, as supported by X-ray diffraction method. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms for title compound. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined.

Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4−: a synthetic, structural and computational investigation

2018 ◽  
Vol 74 (11) ◽  
pp. 1300-1309 ◽  
Author(s):  
Shadi Derakhshanrad ◽  
Masoud Mirzaei ◽  
Atefeh Najafi ◽  
Chris Ritchie ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Dicarboxylic Acid ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Three Dimensional ◽  
Computational Investigation ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Supramolecular Architectures

As an extension of our continued interest in the preparation of inorganic–organic hybrids, we report the successful hydrothermal synthesis of sodium tris[triaqua(μ-1,10-phenanthroline-2,9-dicarboxylato)dysprosium(III)] silicododecatungstate dodecahydrate, {[DyNa(C14H6N2O4)3(H2O)9(SiW12O40)]·12H2O}nor Na[Dy(PDA)(H2O)3]3[SiW12O40]·12H2O (1), and sodium aqua tris[tetraaqua(μ-4-hydroxypyridine-2,6-dicarboxylato)praseodymium(III)] silicododecatungstate dodecahydrate, {[NaPr(C7H3NO5)3(H2O)13(SiW12O40)]·12H2O}nor Na(H2O)[Pr(pydc-OH)(H2O)4]3[SiW12O40]·12H2O (2) (in which H2PDA is 1,10-phenanthroline-2,9-dicarboxylic acid and H2pydc-OH is 4-hydroxypyridine-2,6-dicarboxylic acid or chelidamic acid). Both compounds have been characterized using elemental analysis, IR spectroscopy and X-ray diffraction methods. Structural characterization by single-crystal X-ray diffraction reveals that these compounds consist of [SiW12O40]4−Keggin-type polyoxometalates (POMs), where a single {W3O13} triad is decorated with a trinuclear Ln complex. Moreover, the decorated polyanions are involved in a series of intermolecular interactions, such as hydrogen bonds and anion–π interactions, resulting in three-dimensional supramolecular architectures. Density functional theory (DFT) studies were conducted to support these intermolecular interactions in both1and2, and have been rationalized using molecular electrostatic potential (MEP) surface calculations.

scholarly journals Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

2016 ◽  
Vol 35 (2) ◽  
pp. 169
Author(s):  
Ufuk Çoruh ◽  
Reşat Ustabaş ◽  
Hakkı Türker Akçay ◽  
Emra Menteşe ◽  
Ezequiel M. Vazquez Lopez
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In this study, 4-[(4-methyl-5-phenyl-4<em>H</em>-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

scholarly journals Synthesis, Crystal Structure, and DFT Study ofN′-(2,4-Dinitrophenyl)-2-Fluorobenzohydrazide

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Aamer Saeed ◽  
Ifzan Arshad ◽  
Ulrich Flörke
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Structural Parameters ◽  
Basis Set ◽  
X Ray Diffraction ◽  
X Ray ◽  
Functional Methods ◽  
Hydrazide Derivative ◽  
Crystal Structural ◽  
Good Agreement

A new hydrazide derivativeN′-(2,4-dinitrophenyl)-2-fluorobenzohydrazide was synthesized and characterized by NMR and IR spectroscopy. The molecular structure was also studied by X-ray diffraction, and the results of the optimized molecular structure are presented and compared with density functional methods with 631-G basis set. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters, for example, bond lengths and angles show good agreement with the experimental data.

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