Are gamma amino acids promising tools of crystal engineering? – Multicomponent crystals of baclofen

CrystEngComm ◽  
2015 ◽  
Vol 17 (43) ◽  
pp. 8264-8272 ◽  
Author(s):  
Nikoletta B. Báthori ◽  
Ornella E. Y. Kilinkissa
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Amino Acids ◽  
Crystal Engineering ◽  
Sulfonic Acid ◽  
Dicarboxylic Acids ◽  
Monocarboxylic Acids ◽  
X Ray ◽  
Toluene Sulfonic Acid

The crystal structure, thermal analysis and powder X-ray analysis of the multicomponent crystals formed between baclofen and selected monocarboxylic acids, dicarboxylic acids and p-toluene sulfonic acid are presented.

Synthesis, crystal structure, luminescence, and photocatalytic properties of a 2D Cu(II) metal-organic frameworks based on 3,5-di(1H-benzimidazol-1-yl)pyridine and 4,4′-oxybis(benzoate) ligands

2020 ◽  
Vol 75 (8) ◽  
pp. 727-732
Author(s):  
Chen Zhang ◽  
Jian-Qing Tao
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Uv Light ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
X Ray Diffraction ◽  
X Ray ◽  
Uv Light Irradiation ◽  
Photocatalytic Activities ◽  
Metal Organic

AbstractA new Cu(II) metal-organic framework, [Cu(L)(OBA)·H2O]n (1) [H2OBA = 4,4′-oxybis(benzoic acid), L = 3,5-di(1H-benzimidazol-1-yl)pyridine] was hydrothermally synthesized and characterized through IR spectroscopy, elemental and thermal analysis and single-crystal X-ray diffraction. Complex 1 is a four-connected uni-nodal 2D net with a (44·62) topology which shows an emission centered at λ ∼393 nm upon excitation at λ = 245 nm. Moreover, complex 1 possesses high photocatalytic activities for the decomposition of Rhodamine B (RhB) under UV light irradiation.

On tungstates of divalent cations (III) – Pb5O2[WO6]

2020 ◽  
Vol 235 (8-9) ◽  
pp. 311-317
Author(s):  
Stephan G. Jantz ◽  
Florian Pielnhofer ◽  
Henning A. Höppe
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Divalent Cations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
First Results ◽  
Electrostatic Calculations

Abstract${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction ($P{2}_{1}/n$, $a=7.4379\left(2\right)$ Å, $b=12.1115\left(4\right)$ Å, $c=10.6171\left(3\right)$ Å, $\beta =90.6847\left(8\right)$°, $Z=4$, ${R}_{\text{int}}=0.038$, ${R}_{1}=0.020$, $\omega {R}_{2}=0.029$, 4188 data, 128 param.) and is isotypic with ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{Te}}_{6}\right]$. ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ comprises a layered structure built up by non-condensed [WO6]${}^{6-}$ octahedra and ${\left[{\text{O}}_{4}{\text{Pb}}_{10}\right]}^{12+}$ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded $n\approx 2.31$. Furthermore first results of the thermal analysis are presented.

Synthesis, IR spectrum, thermal behaviour and crystal structure of a novel one-dimensional cyano-bridged zinc(II)/nickel(II) complex

2005 ◽  
Vol 220 (1) ◽  
Author(s):  
Ahmet Karadag ◽  
Hümeyra Pasaoglu ◽  
Gökhan Kastas ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Coordination Polymer ◽  
Single Crystal ◽  
Ir Spectrum ◽  
Polymeric Chain ◽  
X Ray Diffraction ◽  
Bimetallic Complex ◽  
One Dimensional ◽  
X Ray

AbstractThe cyano-bridged heteronuclear coordination polymer of zinc(II)/nickel(II) has been prepared by N-(2-hydroxyethyl)-ethylendiamine (hydet-en), alternatively named 2-(2-aminoethylamino)-ethanol and characterised by IR and thermal analysis. In the bimetallic complex, the decomposition of hydet-en ligands is seen to be endothermic whereas that of the cyano ligands is found to be exothermic. The crystal structure of the complex has been determined by single-crystal X-ray diffraction. The crystal structure of the zinc(II)-nickel(II) complex consists of a one-dimensional polymeric chain –Zn(hydet-en)

scholarly journals Preparation, differential thermal analysis and crystal structure of the new quaternary compound CuVInSe3

2018 ◽  
Vol 64 (6) ◽  
pp. 548
Author(s):  
Gustavo Marroquin ◽  
Gerzon E. Delgado ◽  
Pedro Grima-Gallardo ◽  
Miguel Quintero
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
Powder Diffraction ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters ◽  
Structural Variables

The crystal structure of the quaternary compound CuVInSe3 belonging to the system (CuInSe2)1-x(VSe)x with x= ½, was analyzed using X-ray powder diffraction data. This material was synthesized by the melt and anneal method and crystallizes in the tetragonal space group P2c (Nº 112), with unit cell parameters a = 5.7909(4) Å, c = 11.625(1) Å, V = 389.84(5) Å3. The Rietveld refinement of 25 instrumental and structural variables led to Rexp = 6.6 %, Rp = 8.7 %, Rwp = 8.8 % and S = 1.3 for 4501 step intensities and 153 independent reflections. This compound has a normal adamantane structure and is isostructural with CuFeInSe3. The DTA indicates that this compound melts at 1332 K.

scholarly journals The Rosetta all-atom energy function for macromolecular modeling and design

2017 ◽  
Author(s):  
Rebecca F. Alford ◽  
Andrew Leaver-Fay ◽  
Jeliazko R. Jeliazkov ◽  
Matthew J. O'Meara ◽  
Frank P. DiMaio ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Amino Acids ◽  
Energy Function ◽  
Crystal Structure Data ◽  
Structural Data ◽  
X Ray ◽  
The Past ◽  
Biomolecular Modeling ◽  
Macromolecular Modeling ◽  
Atom Energy

AbstractOver the past decade, the Rosetta biomolecular modeling suite has informed diverse biological questions and engineering challenges ranging from interpretation of low-resolution structural data to design of nanomaterials, protein therapeutics, and vaccines. Central to Rosetta’s success is the energy function: amodel parameterized from small molecule and X-ray crystal structure data used to approximate the energy associated with each biomolecule conformation. This paper describes the mathematical models and physical concepts that underlie the latest Rosetta energy function, beta_nov15. Applying these concepts,we explain how to use Rosetta energies to identify and analyze the features of biomolecular models.Finally, we discuss the latest advances in the energy function that extend capabilities from soluble proteins to also include membrane proteins, peptides containing non-canonical amino acids, carbohydrates, nucleic acids, and other macromolecules.

A Zinc(II)-Silver(I) Bimetallic Coordination Polymer Assembled Through Argentophilic and π-π Interactions, f[Zn(phen)2(H2O) {Ag(CN)2g][Ag(CN)2]·MeOH}n (phen=1,10-Phenanthroline)

2013 ◽  
Vol 68 (2) ◽  
pp. 161-167 ◽  
Author(s):  
Muhammad Monim-ul-Mehbooba ◽  
Muhammad Ramzan ◽  
Tobias Rüffe ◽  
Heinrich Lang ◽  
Shafqat Naddem ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Ir Spectroscopy ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography ◽  
3D Network ◽  
Argentophilic Interactions

A cyanido-bridged Zn(II)-Ag(I) bimetallic coordination polymer, {[Zn(phen)2(H2O){Ag(CN)2}] [Ag(CN)2]·MeOH}n (1), was prepared using ZnCl2, 1,10-phenanthroline (phen) and K[Ag(CN)2] and characterized by IR spectroscopy, thermal analysis and X-ray crystallography. The crystal structure of 1 consists of dinuclear [Zn(phen)2(H2O){Ag(CN)2}]+ cations, [Ag(CN)2]- anions and a methanol molecule. The non-coordinated [Ag(CN)2]- anions are linked to the [Zn(phen)2(H2O){Ag(CN)2}]+ complex cations through argentophilic interactions leading to the formation of chains. The chains are connected by hydrogen bonds and π-π interactions to give a 3D network.

Synthesis and Crystal Structure Determination of Cyclosporin H

2000 ◽  
Vol 65 (8) ◽  
pp. 1317-1328 ◽  
Author(s):  
Alexandr Jegorov ◽  
Ladislav Cvak ◽  
Aleš Husek ◽  
Petr Šimek ◽  
Anna Heydová ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Amino Acids ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Acid Catalyzed ◽  
Products Of Reaction ◽  
Cyclosporin H

Acid-catalyzed degradation of cyclosporin A was studied in various solvents and products of reaction were monitored by HPLC. Identification of amino acids and their chirality were determined after hydrolysis and derivatization by GC-MS. Cyclosporin H was isolated as the principal product and its structure was determined by X-ray diffraction: Cyclosporin H- diethyl ether-water (1 : 0.5 : 1) crystallizes in the monoclinic space group I2 with a = 12.338(2) Å, b = 18.963(2) Å, c = 34.074(3) Å, β = 96.47(2)°, Z = 4, and V = 7 921.4(17) Å3.

Electrochemistry of Oxygenation Catalysts, Part 6 Electrosynthesis, Structure, Analytical and Electrochemical Properties of Monomeric [CoIII(salen)(DMF)2]+ X- Salts (X = PF6, ClO4)

1996 ◽  
Vol 51 (3) ◽  
pp. 388-398 ◽  
Author(s):  
Bernhard Gollas ◽  
Bernd Speiser ◽  
Hartmut Stahl ◽  
Jürgen Sieglen ◽  
Joachim Strähle
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Cyclic Voltammetry ◽  
Crystal Structure Analysis ◽  
Air Oxidation ◽  
Oxidation Of Co ◽  
X Ray ◽  
Reversible Electron Transfer ◽  
Monomeric Structure ◽  
C Nmr

Abstract[CoIII(salen)(DMF)2]+ X- salts [X = PF6, ClO4; salen = bis(salicyliden)ethylendiiminato; DMF = dimethylformamide] have been synthesized by electrochemical and chemical (air) oxidation of CoII(salen). Their monomeric structure with two DMF molecules in the axial positions in both the solid state and DMF solution is shown by X-ray crystal structure analysis, thermal analysis, mass spectroscopy, and 1H and 13C NMR spectroscopy. The electrochemical reduction of the [CoIII(salen)(DMF)2]+ cation is investigated by cyclic voltammetry and com­ pared to the oxidation of the neutral CoII(salen). The redox reaction connecting the cobalt(II) and the cobalt(III) species appears to be a quasi-reversible electron transfer. These properties make the [CoIII(salen)(DMF)2]+ X-salts starting materials for the analysis of the interaction of basic substrates with cobalt(III) species in the context of the biomimetic oxygenation reactions catalyzed by such complexes.

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