Structural, surface, and computational analysis of two vitamin-B1 crystals with sulfonimide-based anions

2021 ◽  
Vol 236 (8-10) ◽  
pp. 261-275
Author(s):  
Sophia A. Bellia ◽  
Lara I. Teodoro ◽  
Joseph Traver ◽  
Gary L. Guillet ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Gradient Analysis ◽  
Vitamin B1 ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Hirshfeld Surfaces ◽  
Reduced Density Gradient ◽  
Structural Surface ◽  
Reduced Density ◽  
Thiazolium Ring

Abstract Two crystals incorporating the thiamine·HCl cation and the fluorinated anion 1,3-disulfonylhexafluoropropyleneimide have been characterized via single-crystal X-ray diffraction. The host-guest interactions of thiamine with the anions are analyzed and characterized using Hirshfeld surface analysis. The cations in both structures form a dimer in the solid-state via reciprocal hydrogen bonding through the amine and hydroxyl moieties. Additional investigation into the interactions responsible for dimer formation found that the sulfur atom in the thiazolium ring interacting with several hydrogen atoms to form stabilizing interactions. These interactions in the dimer are further analyzed using reduced density gradient analysis and the results are correlated to the fingerprint plots derived from the Hirshfeld surfaces. Moreover, specific interactions are observed from the cyclical anions, with both the fluorine and sulfonyl oxygen atoms participating in bridging interactions, displaying the diverse host-guest properties of thiamine.

scholarly journals Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 19 ◽  
Author(s):  
Yaping Tao ◽  
Ligang Han ◽  
Andong Sun ◽  
Kexi Sun ◽  
Qian Zhang ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Computational Study ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Dispersion Energy ◽  
Monoclinic Crystal ◽  
Hydrogen Bond Interactions ◽  
Calculation Results ◽  
Reduced Density Gradient ◽  
Reduced Density

Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions.

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

scholarly journals Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

2013 ◽  
Vol 6 (1) ◽  
pp. 308 ◽  
Author(s):  
Mikael Elias ◽  
Dorothee Liebschner ◽  
Jurgen Koepke ◽  
Claude Lecomte ◽  
Benoit Guillot ◽  
...  
Keyword(s):  
High Resolution ◽  
Protein Structures ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Diffraction Structure

FeYO3@rGO nanocomposites: Synthesis, characterization and application in photooxidative degradation of atrazine under visible light

2021 ◽  
Vol 11 (5) ◽  
pp. 706-716
Author(s):  
Nada D. Al-Khthami ◽  
Tariq Altalhi ◽  
Mohammed Alsawat ◽  
Mohamed S. Amin ◽  
Yousef G. Alghamdi ◽  
...  
Keyword(s):  
Visible Light ◽  
Photoelectron Spectroscopy ◽  
Sol Gel ◽  
Bandgap Energy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
Reduced Graphene ◽  
Structural Surface ◽  
Adsorption Desorption

Different organic pollutants have been remediated photo catalytically by applying perovskite photocatalysts. Atrazine (ATR) is a pesticide commonly detected as a pollutant in drinking, surface and ground water. Herein, FeYO3@rGO heterojunction was synthesized and applied for photooxidation decomposition of ATR. First, FeYO 3nanoparticles (NPs) were prepared via routine sol-gel. After that, FeYO3 NPs were successfully incorporated with different percentages (5, 10, 15 and 20 wt.%) of reduced graphene oxide (rGO) in the synthesis of novel FeYO3@rGO photocatalyst. Morphological, structural, surface, optoelectrical and optical characteristics of constructed materials were identified via X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Transmission electron microscopy (TEM), adsorption/desorption isotherms, diffusive reflectance (DR) spectra, and photoluminescence response (PL). Furthermore, photocatalytic achievement of the constructed materials was evaluated via photooxidative degradation of ATR. Various investigations affirmed the usefulness of rGO incorporation on the advancement of formed photocatalysts. Actually, novel nanocomposite containing rGO (15 wt.%) possessed diminished bandgap energy, as well as magnified visible light absorption. Furthermore, such nanocomposite presented exceptional photocatalytic achievement when exposed to visible light as ATR was perfectly photooxidized over finite amount (1.6 g · L-1) from the optimized photocatalyst when illuminated for 30 min. The advanced photocatalytic performance of constructed heterojunctions could be accredited mainly to depressed recombination amid induced charges. The constructed FeYO3@rGO nanocomposite is labelled as efficient photocatalyst for remediation of herbicides from aquatic environments.

Interaction and Electron Density Properties of MKr42+ (M=Cu, Ag and Au): ab initio Calculation

2011 ◽  
Vol 64 (3) ◽  
pp. 339 ◽  
Author(s):  
Li Xinying ◽  
Cao Xue
Keyword(s):  
Electron Density ◽  
Quantum Chemical ◽  
Ab Initio Calculation ◽  
Gradient Analysis ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Covalent Contribution ◽  
Reduced Density Gradient ◽  
Reduced Density

Quantum chemical calculations of the structures and stabilities of the MKr42+ series at the CCSD(T) theoretical level have been performed. The role of the interaction was investigated using the natural bond orbital (NBO), Laplacian, electron density deformation, electron localization function and reduced density gradient analysis. The results show that a covalent contribution occurs in the Kr-M2+ bonding.

Carbacylamidophosphates: Synthethis and Structure of N,N'-Tetramethyl-NM-benzoylphosphoryltriamide and Dimorpholido-N-benzoylphosphorylamide

2000 ◽  
Vol 55 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Katerina E. Gubina ◽  
Vladimir A. Ovchynnikov ◽  
Vladimir M. Amirkhanov ◽  
Viktor V. Skopenkoa ◽  
Oleg V. Shishkinb
Keyword(s):  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Sodium Salts ◽  
Space Group ◽  
X Ray ◽  
Centrosymmetric Dimers ◽  
Oxygen Atoms

N,N′-Tetramethyl-N"-benzoylphosphoryltriamide (I) and dimorpholido-N-benzoylphosphorylamide (II), and their sodium salts Nal, Nall were synthesized and characterized by means of IR and 1H, 31P NMR spectroscopy. The structures of I, II were determined by X-ray diffraction: I monoclinic, space group P2i/c with a = 10.162(3), b= 11.469(4), c = 12.286(4) Å , β = 94.04°, V = 1428.4(8) A 3, Z = 4, p(calcd) = 1.187 g/cm3; II monoclinic, space group C2/c with a = 15.503(4), b = 10.991(3), c = 22.000(6) Å, β = 106.39°, V = 3596.3(17) Å3, Z = 8, p(calcd.) = 1.253 g/cm3. The refinement of the structures converged at R = 0.0425 for I, and R = 0.068 for II. In both structures the molecules are connected into centrosymmetric dimers via hydrogen bonds formed by the phosphorylic oxygen atoms and hydrogen atoms of amide groups.

scholarly journals Stress Gradient Analysis by Noncomplanar x-Ray Diffraction and Corresponding Refraction Correction

2014 ◽  
Vol 996 ◽  
pp. 162-168 ◽  
Author(s):  
Andrei Benediktovitch ◽  
Tatjana Ulyanenkova ◽  
Jozef Keckes ◽  
Alex Ulyanenkov
Keyword(s):  
Residual Stress ◽  
Gradient Analysis ◽  
Stress Gradient ◽  
X Ray Diffraction ◽  
Large Area ◽  
Present Contribution ◽  
Nondestructive Technique ◽  
X Ray ◽  
Tin Coatings ◽  
Measurement Geometry

X-ray residual stress analysis is a widespread nondestructive technique to investigate the residual stress and residual stress gradient in thin films and protective coatings.In the present contribution we introduce a new method based on the noncomplanar measurement geometry that allow to span large area of sin2ψ and penetration depth values without sample inclination. The refraction correction and absorption is considered in details for the noncomplanar measurements. The proposed technique is applied to determine stress gradients of blasted hard TiN coatings.

Crystal structure of 2,3-Dichloro-5,8-dihydroxynaphtho-1,4-quinone

1978 ◽  
Vol 31 (3) ◽  
pp. 555 ◽  
Author(s):  
GI Feutrill ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
The One ◽  
Least Squares Techniques

The crystal structure of the title compound has been determined at 295 K by single-crystal X-ray diffraction methods and refined by least- squares techniques to a residual of 0.049 for 1046 'observed' reflections. Crystals are monoclinic, P21/c, a 11.584(6), b 5.449(7), c 15.273(8) Ǻ, β 92.44(4)°, Z4. The pair of quinol hydrogen atoms are both located on the one benzene ring as the title indicates.

scholarly journals Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks

2017 ◽  
Vol 23 (19) ◽  
pp. 4605-4614 ◽  
Author(s):  
Birger Dittrich ◽  
Jens Lübben ◽  
Stefan Mebs ◽  
Armin Wagner ◽  
Peter Luger ◽  
...  
Keyword(s):  
Single Crystal ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Bond Lengths
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