scholarly journals Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide

Symmetry ◽  
2020 ◽  
Vol 12 (4) ◽  
pp. 637 ◽  
Author(s):  
Dmitrii S. Bolotin ◽  
Mikhail V. Il’in ◽  
Vitalii V. Suslonov ◽  
Alexander S. Novikov
Keyword(s):  
Crystal Structure ◽  
Quantum Theory ◽  
Solid State ◽  
Single Crystal ◽  
Quantum Chemical ◽  
Driving Forces ◽  
Weak Interactions ◽  
Noncovalent Interactions ◽  
Type I ◽  
Single Crystal Xrd

4-Bromobenzamidrazone reacts with cyclopentanone giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-1,2,4-triazole, which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br···Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br···Br is type I halogen···halogen contacts and their estimated energy is 2.2–2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.

scholarly journals DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline

2016 ◽  
Vol 45 (48) ◽  
pp. 19473-19484 ◽  
Author(s):  
Vasantha Gowda ◽  
Risto S. Laitinen ◽  
Ville-Veikko Telkki ◽  
Anna-Carin Larsson ◽  
Oleg N. Antzutkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structure Elucidation ◽  
Single Crystal Xrd ◽  
Dft Modelling

Structure of a novel rare-earth lanthanum(iii) complex resolved by a combination of DFT modelling, NMR spectroscopy, and single crystal XRD.

scholarly journals Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O: single-crystal X-ray study and TORQUE calculations

2020 ◽  
Vol 76 (3) ◽  
pp. 502-509 ◽  
Author(s):  
Jakub Plášil ◽  
Boris Kiefer ◽  
Seyedat Ghazisaeed ◽  
Simon Philippo
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Theoretical Calculations ◽  
Structural Formula ◽  
Single Crystal Xrd ◽  
X Ray ◽  
Uranyl Phosphate ◽  
Bonding Scheme

The crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O, orthorhombic, a = 17.3785 (9) Å, b = 15.9864 (8) Å, c = 13.5477 (10) Å, V = 3763.8 (4) Å3, space group Pbca, Z = 8 has been refined from single-crystal XRD data to R = 0.042 for 3182 unique [I > 3σ(I)] reflections and the hydrogen-bonding scheme has been refined by theoretical calculations based on the TORQUE method. The phurcalite structure is layered, with uranyl phosphate sheets of the phosphuranylite topology which are linked by extensive hydrogen bonds across the interlayer occupied by Ca2+ cations and H2O groups. In contrast to previous studies the approach here reveals five transformer H2O groups (compared to three expected by a previous study) and two non-transformer H2O groups. One of the transformer H2O groups is, nevertheless, not linked to any metal cation, which is a less frequent type of H2O bonding in solid state compounds and minerals. The structural formula of phurcalite has been therefore redefined as {Ca2(H2 [3]O)5(H2 [4]O)2}[(UO2)3O2(PO4)2], Z = 8.

scholarly journals Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Seungyeol Lee ◽  
Huifang Xu ◽  
Hongwu Xu ◽  
Joerg Neuefeind
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Single Crystal ◽  
Pair Distribution Function ◽  
Atomic Displacement ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Pair ◽  
Atomic Displacement Parameters

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

scholarly journals (R)-Baclofen [(R)-4-amino-3-(4-chlorophenyl)butanoic acid]

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Feodor Belov ◽  
Alexander Villinger ◽  
Jan von Langermann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Title Compound ◽  
Single Crystal Xrd ◽  
Butanoic Acid ◽  
Orthorhombic Crystal ◽  
Orthorhombic Crystal Structure ◽  
Space Group ◽  
Structure Space

This article provides the first single-crystal XRD-based structure of enantiopure (R)-baclofen (form C), C10H12ClNO2, without any co-crystallized substances. In the enantiopure title compound, the molecules arrange themselves in an orthorhombic crystal structure (space group P212121). In the crystal, strong hydrogen bonds and C—H ... Cl bonds interconnect the zwitterionic molecules.

Single-crystal XRD and solid-state NMR structural resolution of a layered fluorinated gallium phosphate: RbGa3(PO4)2(HPO4)F4·C5N2H16·2H2O (MIL-145)

2013 ◽  
Vol 42 (2) ◽  
pp. 422-431 ◽  
Author(s):  
Charlotte Martineau ◽  
Thierry Loiseau ◽  
Lionel Beitone ◽  
Gérard Férey ◽  
Boris Bouchevreau ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Single Crystal Xrd ◽  
Gallium Phosphate

Somersetite, Pb8O(OH)4(CO3)5, a new complex hydrocerussite-related mineral from the Mendip Hills, England

2018 ◽  
Vol 82 (5) ◽  
pp. 1211-1224 ◽  
Author(s):  
Oleg I. Siidra ◽  
Diana O. Nekrasova ◽  
Rick Turner ◽  
Anatoly N. Zaitsev ◽  
Nikita V. Chukanov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Infrared Spectrum ◽  
Weak Interactions ◽  
New Mineral ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
Electron Pairs ◽  
Xrd Pattern ◽  
X Ray ◽  
Simplified Formula

ABSTRACTThe new mineral somersetite, has been found at Torr Works (‘Merehead quarry’) in Somerset, England, United Kingdom. Somersetite is green or white (typically it is similar visually to hydrocerussite-like minerals but with a mint-green tint), forms plates and subhedral grains up to 5 mm across and up to 2 mm thick. In bi-coloured crystals it forms very thin intergrowths with plumbonacrite. The empirical formula of somersetite is Pb8.00C5.00H4.00O20. The simplified formula is Pb8O(OH)4(CO3)5, which requires: PbO = 87.46, CO2 = 10.78, H2O = 1.76, total 100.00 wt.%.The infrared spectrum of somersetite is similar to that of plumbonacrite and, to a lesser degree, hydrocerussite. Somersetite is hexagonal, P63/mmc, a = 5.2427(7), c = 40.624(6) Å, V = 967.0(3) Å3 and Z = 2. The eight strongest reflections of the powder X-ray diffraction (XRD) pattern [d,Å(I)(hkl)] are: 4.308(33)(103), 4.148(25)(104), 3.581(40)(107), 3.390(100)(108), 3.206(55)(109), 2.625(78)(110), 2.544(98)(0.0.16) and 2.119(27)(1.0.17). The crystal structure was solved from single-crystal XRD data giving R1 = 0.031. The structure of somersetite is unique and consists of the alternation of the electroneutral plumbonacrite-type [Pb5O(OH)2(CO3)3]0 and hydrocerussite-type [Pb3(OH)2(CO3)2]0 blocks separated by stereochemically active lone electron pairs on Pb2+. There are two blocks of each type per unit cell in the structure, which corresponds to the formula [Pb5O(OH)2(CO3)3][Pb3(OH)2(CO3)2] or Pb8O(OH)4(CO3)5 in a simplified representation. The 2D blocks are held together by weak Pb–O bonds and weak interactions between lone pairs.

Na11Sn2PS12: a new solid state sodium superionic conductor

2018 ◽  
Vol 11 (1) ◽  
pp. 87-93 ◽  
Author(s):  
Z. Zhang ◽  
E. Ramos ◽  
F. Lalère ◽  
A. Assoud ◽  
K. Kaup ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Superionic Conductor ◽  
Single Crystal Xrd ◽  
Ion Conduction

Elucidation of the structure of a new sodium superionic conductor, Na11Sn2PS12via single crystal XRD and AIMD simulations reveal isotropic 3D Na+-ion conduction pathways.

scholarly journals Noncovalent Interactions between 1,3,5-Trifluoro-2,4,6-triiodobenzene and a Series of 1,10-Phenanthroline Derivatives: A Combined Theoretical and Experimental Study

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 140 ◽  
Author(s):  
Yu Zhang ◽  
Jian-Ge Wang ◽  
Weizhou Wang
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
Halogen Bond ◽  
Noncovalent Interactions ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Structural Competition

How many strong C−I⋯N halogen bonds can one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule form in a crystal structure? To answer this question, we investigated in detail the noncovalent interactions between 1,3,5-trifluoro-2,4,6-triiodobenzene and a series of 1,10-phenanthroline derivatives by employing a combined theoretical and experimental method. The results of the quantum chemical calculations and crystallographic experiments clearly show that there is a structural competition between a C−I⋯N halogen bond and π⋯π stacking interaction. For example, when there are much stronger π⋯π stacking interactions between two 1,10-phenanthroline derivative molecules or between two 1,3,5-trifluoro-2,4,6-triiodobenzene molecules in the crystal structures, then one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule forms only one C−I⋯N halogen bond with one 1,10-phenanthroline derivative molecule. Another example is when π⋯π stacking interactions in the crystal structures are not much stronger, one 1,3,5-trifluoro-2,4,6-triiodobenzene molecule can form two C−I⋯N halogen bonds with two 1,10-phenanthroline derivative molecules.

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