X–ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

Ferrite nanoparticles with nominal composition Me0.5Fe2.5O4 (Me = Co, Fe, Ni or Mn) have been successfully prepared by the wet chemical method. The obtained particles have a mean diameter of 11–16 ± 2 nm and were modified to improve their magnetic properties and chemical activity. The surface of the pristine nanoparticles was functionalized afterwards with –COOH and –NH2 groups to obtain a bioactive layer. To achieve our goal, two different modification approaches were realized. In the first one, glutaraldehyde was attached to the nanoparticles as a linker. In the second one, direct bonding of such nanoparticles with a bioparticle was studied. In subsequent steps, the nanoparticles were immobilized with enzymes such as albumin, glucose oxidase, lipase and trypsin as a test bioparticles. The characterization of the nanoparticles was acheived by transmission electron microscopy, X-ray diffraction, energy dispersive X-ray and Mössbauer spectroscopy. The effect of the obtained biocomposites was monitored by Fourier transform infrared spectroscopy. The obtained results show that in some cases the use of glutaraldehyde was crucial (albumin).

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New solvates and a salt of the anti-HIV compound etravirine

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621010482 ◽

2021 ◽

Vol 77 (11) ◽

Author(s):

Marieta Muresan-Pop ◽

Sergiu Macavei ◽

Alexandru Turza ◽

Gheorghe Borodi

Keyword(s):

Thermal Analysis ◽

Ir Spectroscopy ◽

Force Field ◽

Single Crystal ◽

Total Energy ◽

Hirshfeld Surface ◽

X Ray Diffraction ◽

X Ray ◽

Lattice Energies ◽

Anti Hiv

Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+·0.5C2O4 2−} were obtained. The crystal structures were solved by single-crystal X-ray diffraction and analyzed by powder X-ray diffraction, and the intermolecular interactions were explored by Hirshfeld surface analysis. Lattice energies were evaluated using the atom–atom force field Coulomb–London–Pauli (AA CLP) approximation, which distributes the total energy as four separate contributions: Coulombic, polarization, dispersion and repulsion. The formation of the solvates and the oxalate salt was further characterized by thermal analysis and IR spectroscopy.

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Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽

10.1039/d1ce01248g ◽

2021 ◽

Author(s):

Marissa K. Melvin ◽

Brian W. Skelton ◽

Paul K. Eggers ◽

Colin L. Raston

Keyword(s):

Transition Metal ◽

Surface Analysis ◽

Coordination Complexes ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Metal Coordination ◽

Metal Carboxylate ◽

X Ray Diffraction ◽

X Ray ◽

Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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Quasi-Isostructural Co(II) and Ni(II) Complexes with Mefenamato Ligand: Synthesis, Characterization, and Biological Activity

Molecules ◽

10.3390/molecules25133099 ◽

2020 ◽

Vol 25 (13) ◽

pp. 3099 ◽

Cited By ~ 1

Author(s):

Michał Gacki ◽

Karolina Kafarska ◽

Anna Pietrzak ◽

Izabela Korona-Głowniak ◽

Wojciech M. Wolf

Keyword(s):

Absorption Spectrometry ◽

Hirshfeld Surface ◽

Polymeric Chain ◽

X Ray Diffraction ◽

Intermolecular Hydrogen Bonds ◽

X Ray ◽

Gram Positive Bacteria ◽

Flame Atomic Absorption ◽

Intermolecular Contacts ◽

Antioxidant And Antimicrobial Activity

Three metal complexes of mefenamato ligand 1 were synthesized: [Co2(mef)4(EtOH)2(H2O)4]: 2; [Co(mef)2(MeOH)4]∙2MeOH: 3; and [Ni(mef)2(MeOH)4]∙2MeOH: 4. Their compositions and properties were investigated by elemental analysis (EA), flame atomic absorption spectrometry (FAAS), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Crystal structures were determined by the single crystal X-ray diffraction technique. Additionally, their antioxidant and antimicrobial activity were established, thus proving good/moderate bioactivity against Gram-positive bacteria and yeasts. In the crystal structure of 2, an apical water molecule is shared between two adjacent cobalt(II) ions, resulting in the formation of a polymeric chain extending along the [100] direction. Meanwhile, structures 3 and 4 have strong intermolecular hydrogen bonds with diverse topologies that yield unique quasi-isostructural arrangements. The packing topology is reflected by the Hirshfeld surface analysis of intermolecular contacts.

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Lumefantrine Comparative Study: Single Crystal, Powder X-Ray Diffraction, Hirshfeld Surface, and Thermal Analysis

Journal of Structural Chemistry ◽

10.1134/s0022476620010175 ◽

2020 ◽

Vol 61 (1) ◽

pp. 151-159

Author(s):

M. B. de Freitas-Marques ◽

M. I. Yoshida ◽

C. Fernandes ◽

B. L. Rodrigues ◽

W. N. Mussel

Keyword(s):

Thermal Analysis ◽

Comparative Study ◽

Single Crystal ◽

Hirshfeld Surface ◽

X Ray Diffraction ◽

X Ray

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Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽

10.1039/d0ce01402h ◽

2021 ◽

Author(s):

Muhammad Naeem Ahmed ◽

Muneeba Arif ◽

Hina Andleeb ◽

Syed Wadood Ali Shah ◽

Ifzan Arshad ◽

...

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Schiff Bases ◽

Theoretical Investigation ◽

Noncovalent Interactions ◽

Hirshfeld Surface ◽

X Ray Diffraction ◽

X Ray ◽

Lipoxygenase Inhibition ◽

Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

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