Dynamic behavior and crystal structures of Pd2(.mu.NS,.eta.2-L)2Cl2(PMe3)2 (L = pyrimidine-2-thiolate, 4-methylpyrimidine-2-thiolate, and methylimidazole-2-thiolate): influence of the N-C-S bond angle on the stability of (heterocyclic 2-thiolato)dipalladium complexes

1992 ◽  
Vol 31 (23) ◽  
pp. 4823-4828 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Craig M. Jensen
Keyword(s):  
Crystal Structures ◽  
Dynamic Behavior ◽  
Bond Angle ◽  
The Stability

Electrical Conductivity of Chloro(phenyl)glyoxime and Its Co(II), Ni(II) and Cu(II) Complexes

2003 ◽  
Vol 68 (7) ◽  
pp. 1233-1242 ◽  
Author(s):  
Orhan Turkoglu ◽  
Mustafa Soylak ◽  
Ibrahim Belenli
Keyword(s):  
Electrical Conductivity ◽  
Temperature Dependence ◽  
Electric Conductivity ◽  
Crystal Structures ◽  
Elemental Analysis ◽  
Analysis Data ◽  
Elemental Analysis Data ◽  
The Stability ◽  
Xrd Patterns ◽  
Metal Ligand

Chloro(phenyl)glyoxime, a vicinal dioxime, and its Ni(II), Cu(II) and Co(II) complexes were prepared. XRD patterns of the complexes point to similar crystal structures. IR and elemental analysis data revealed the 1:2 metal-ligand ratio in the complexes. The Co(II) complex is a dihydrate. Temperature dependence of electrical conductivity of the solid ligand and its complexes was measured in the temperature range 25-250 °C; it ranged between 10-14-10-6 Ω-1 cm-1 and increased with rising temperature. The activation energies were between 0.61-0.80 eV. The Co(II) complex has lower electric conductivity than the Ni(II) and Cu(II) complexes. This difference in the conductivity has been attributed to differences in the stability of the complexes.

Exo-bonded six-membered heterocycle in the crystal structures of RE7Co2Ge4(RE = La–Nd)

2016 ◽  
Vol 45 (46) ◽  
pp. 18522-18531 ◽  
Author(s):  
Siméon Ponou ◽  
Sven Lidin
Keyword(s):  
Crystal Structures ◽  
Strong Interactions ◽  
The Stability ◽  
Membered Heterocycle

The stability of the heterocyclic {Co4Ge6} clusters in RE7Co2Ge4(RE = La–Nd) is determined by strong interactions with the surrounding RE atoms in the structures.

The crystal structure of kalsilite, KAlSiO4

1965 ◽  
Vol 35 (272) ◽  
pp. 588-595 ◽  
Author(s):  
A. J. Perrotta ◽  
J. V. Smith
Keyword(s):  
Crystal Structure ◽  
Oxygen Atom ◽  
Crystal Structures ◽  
Bond Angle ◽  
Three Dimensional ◽  
Full Matrix ◽  
Ideal Position ◽  
Wide Range ◽  
The Ideal

SummaryA full-matrix, three-dimensional refinement of kalsilite, KAlSi04 (hexagonal, a 5·16, c 8.69 Å, P6a), shows that the silicon and aluminium atoms are ordered. The respective tetrahedral distances of 1·61 and 1·74 Å agree with values of 1·61 and 1·75 Å taken to be typical of framework structures. As in nepheline, an oxygen atom is statistically distributed over three sites displaced 0·25 Å from the ideal position on a triad axis. This decreases the bond angle from 180° to 163° in conformity with observations on some other crystal structures. The potassiumoxygen distances of 2·77, 2·93, and 2·99 Å are consistent with the wide range normally found for this weakly bonded atom.

scholarly journals Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7178
Author(s):  
Yanqiang Han ◽  
Hongyuan Luo ◽  
Qianqian Lu ◽  
Zeying Liu ◽  
Jinyun Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Hiv Infections ◽  
Integrase Inhibitor ◽  
Hiv Integrase ◽  
Stability Evaluation ◽  
The Stability ◽  
Long Acting

The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy. The crystal structure can affect the bioavailability and efficacy of cabotegravir. However, the stability determination of crystal structures of GSK744 have remained a challenge. Here, we introduced an ab initio protocol to determine the stability of the crystal structures of pharmaceutical molecules, which were obtained from crystal structure prediction process starting from the molecular diagram. Using GSK744 as a case study, the ab initio predicted that Gibbs free energy provides reliable further refinement of the predicted crystal structures and presents its capability for becoming a crystal stability determination approach in the future. The proposed work can assist in the comprehensive screening of pharmaceutical design and can provide structural predictions and stability evaluation for pharmaceutical crystals.

Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tarlok Singh Lobana ◽  
Mani Kaushal ◽  
Robin Bhatia ◽  
Ritu Bala ◽  
Ray J. Butcher ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds ◽  
Bond Angle ◽  
Donor Atom ◽  
Neutral Form ◽  
Bond Angles ◽  
Square Planar ◽  
Tetrahedral Bond

In this investigation, the crystal structures of the thio-ligands 3-formylpyridine 4-phenylthiosemicarbazone (C13H12N4S, 1) and 4-benzoylpyridine 4-ethylthiosemicarbazone (C15H16N4S, 2), and of two new coordination compounds, chlorido(3-formylpyridine 4-phenylthiosemicarbazone-κS)bis(triphenylphosphane-κP)copper(I) acetonitrile monosolvate, [CuCl(C13H12N4S)(C18H15P)2]·CH3CN, 3, and bis(3-formylpyridine 4-ethylthiosemicarbazonato-κ2 N 1,S)nickel(II), [Ni(C9H11N4S)2], 4, are reported. In complex 3, the thio-ligand coordinates in a neutral form to the Cu atom through its S-donor atom, and in complex 4, the anionic thio-ligand chelates to the Ni atom through N- and S-donor atoms. The geometry of complex 3 is distorted tetrahedral [bond angles 99.70 (5)–123.23 (5)°], with the P—Cu—P bond angle being the largest, while that of complex 4 is square planar, with trans-S—Ni—S and N—Ni—N bond angles of 180°.

Experimental Study of the Dynamic Behavior of Thin-Walled Tubular Workpieces in Turning Cutting Process

2020 ◽  
pp. 1-19
Author(s):  
Zied Sahraoui ◽  
Kamel Mehdi ◽  
Moez Ben Jaber
Keyword(s):  
Dynamic Behavior ◽  
Cutting Forces ◽  
Chip Thickness ◽  
Cutting Process ◽  
Machining Process ◽  
Structural Damping ◽  
Turning Process ◽  
Manufactured Products ◽  
Thin Walled ◽  
The Stability

Nowadays, industrialists, especially those in the automobile and aeronautical transport fields, seek to lighten the weight of different product components by developing new materials lighter than those usually used or by replacing some massive parts with thin-walled hollow parts. This lightening operation is carried out in order to reduce the energy consumption of the manufactured products while guaranteeing optimal mechanical properties of the components and increasing quality and productivity. To achieve these objectives, some research centers have focused their work on the development and characterization of new light materials and some other centers have focused their work on the analysis and understanding of the encountered problems during the machining operation of thin-walled parts. Indeed, various studies have shown that the machining process of thin-walled parts differs from that of rigid parts. This difference comes from the dynamic behavior of the thin-walled parts which is different from that of the massive parts. Therefore, the purpose of this paper is to first highlight some of these problems through the measurement and analysis of the cutting forces and vibrations of tubular parts with different thicknesses in AU4G1T351 aluminum alloy during the turning process. The experimental results highlight that the dynamic behavior of turning process is governed by large radial deformations of the thin-walled workpieces and the influence of this behavior on the variations of the chip thickness and cutting forces is assumed to be preponderant. The second objective is to provide manufacturers with a practical solution to the encountered vibration problems by improving the structural damping of thin-walled parts by additional damping. It is found that the additional structural damping increases the stability of the cutting process and reduces considerably the vibrations amplitudes.

scholarly journals Joint crystallization of KCuAl[PO4]2 and K(Al,Zn)2[(P,Si)O4]2: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure

2020 ◽  
Vol 76 (3) ◽  
pp. 483-491
Author(s):  
Olga Yakubovich ◽  
Galina Kiriukhina ◽  
Larisa Shvanskaya ◽  
Anatoliy Volkov ◽  
Olga Dimitrova
Keyword(s):  
Crystal Structures ◽  
Active Material ◽  
Structure Type ◽  
Structural Features ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electrochemically Active ◽  
Phosphate Silicate ◽  
The Stability ◽  
Small Channels

Two novel phases, potassium copper aluminium bis(phosphate), KCuAl[PO4]2 (I), and potassium zinc aluminium bis(phosphate-silicate), K(Al,Zn)2[(P,Si)O4]2 (II), were obtained in one hydrothermal synthesis experiment at 553 K. Their crystal structures have been studied using single-crystal X-ray diffraction. (I) is a new member of the A + M 2+ M 3+[PO4]2 family. Its open 3D framework built by AlO5 and PO4 polyhedra includes small channels populated by columns of CuO6 octahedra sharing edges, and large channels where K+ ions are deposited. It is assumed that the stability of this structure type is due to the pair substitution of Cu/Al with Ni/Fe, Co/Fe or Mg/Fe in different representatives of the series. From the KCuAl[PO4]2 structural features, one may suppose it is a potentially electrochemically active material and/or possible low-temperature antiferromagnet. In accordance with results obtained from X-ray diffraction data, using scanning electron microscopy, microprobe analysis and detailed crystal chemical observation, (II) is considered as a product of epitaxial intergrowth of phosphate KAlZn[PO4]2 and silicate KAlSi[SiO4]2 components having closely similar crystal structures. The assembly of `coherent intergrowth' is described in the framework of a single diffraction pattern.

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