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Inorganics
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Advanced X-Ray Crystallographic Structural Studies in Inorganic Chemistry
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Advanced X-Ray Crystallographic Structural Studies in Inorganic Chemistry

A special issue of Inorganics (ISSN 2304-6740).

Deadline for manuscript submissions: closed (31 March 2020) | Viewed by 9967

Special Issue Editor

Dr. Vassilis Psycharis

E-Mail Website
Guest Editor
Crystallography and Coordination Chemistry of Materials Group, Institute of Nanoscience and Nanotechnology, NCSR “Demokritos”, Patriarchou Grigoriou & Neapoleos 27, 153 10 Agia Paraskevi, Attiki, Greece
Interests: single-crystal X-Ray crystallography; single-molecule magnets; twin/disordered structures; Rietveld method; intermolecular interactions; structure–property correlations

Special Issue Information

Dear colleagues,

Traditionally, inorganic chemistry deals with the synthesis, reactivity, structural studies and properties of new inorganic and coordination compounds. There can be no doubt that, when a compound has to be identified, there is nothing to beat a crystal structure determination. A modern trend is the discovery of correlations between structural features (at both molecular and supramolecular levels) and properties. If such correlations are firmly established, scientists can design and synthesize molecular compounds and materials with desired properties (biological, optical, magnetic, catalytic, conductive, etc.). The aim of this special issue is two-fold: (1) The presentation of advanced crystallographic analysis tools, such as the Hirshfeld Surface Analysis and machine learning algorithms, to understand in depth structural features and develop structure-property relationships; and/or (2) The use of the obtained knowledge from crystallographic studies to design new synthetic strategies and isolate inorganic compounds, coordination complexes and materials with specific properties and applications. All types of inorganic materials, both molecule-based (mononuclear, dinuclear and polynuclear complexes, 1D, 2D and 3D coordination polymers, MOFs) and atom-based (binary, ternary, mixed-metal, etc.), are expected to be covered. The crystallographic analysis methods can involve single crystals and powders. Contributions from synthetic and physical inorganic chemists and materials scientists are welcome. I kindly invite you to contribute papers in the above mentioned areas which will allow your research to have an impact on the next generation trends in this interesting and interdisciplinary field. 

Dr. Vassilis Psycharis
Guest Editor

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Keywords

  • X-ray crystallographic structural analysis
  • Crystallographic tools
  • Hirshfeld surface analysis
  • Machine learning algorithms
  • Structure-property correlations

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Published Papers (3 papers)

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Research

20 pages, 3697 KiB  
Article
Reactivity of Coordinated 2-Pyridyl Oximes: Synthesis, Structure, Spectroscopic Characterization and Theoretical Studies of Dichlorodi{(2-Pyridyl)Furoxan}Zinc(II) Obtained from the Reaction between Zinc(II) Nitrate and Pyridine-2-Chloroxime
by Sokratis T. Tsantis, Vlasoula Bekiari, Demetrios I. Tzimopoulos, Catherine P. Raptopoulou, Vassilis Psycharis, Athanasios Tsipis and Spyros P. Perlepes
Inorganics 2020, 8(9), 47; https://doi.org/10.3390/inorganics8090047 - 28 Aug 2020
Cited by 6 | Viewed by 3619
Abstract
This work reports our first results in the area of the reactivity of coordinated chloroximes. The 1:2:2:2 Zn(NO3)2∙6H2O/Eu(NO3)3∙6H2O/ClpaoH/Et3N reaction mixture in MeOH, where ClpaoH is pyridine-2-chloroxime, resulted in complex [...] Read more.
This work reports our first results in the area of the reactivity of coordinated chloroximes. The 1:2:2:2 Zn(NO3)2∙6H2O/Eu(NO3)3∙6H2O/ClpaoH/Et3N reaction mixture in MeOH, where ClpaoH is pyridine-2-chloroxime, resulted in complex [ZnCl2(L)] (1); L is the di(2-pyridyl)furoxan [3,4-di(2-pyridyl)-1,2,5-oxadiazole-2-oxide] ligand. The same complex can be isolated in the absence of the lanthanoid. The direct reaction of ZnCl2 and pre-synthesized L in MeOH also provides access to 1. In the tetrahedral complex, L behaves as a Npyridyl,N′pyridyl-bidentate ligand, forming an unusual seven-membered chelating ring. The Hirshfeld Surface analysis of the crystal structure reveals a multitude of intermolecular interactions, which generate an interesting 3D architecture. The complex has been characterized by FTIR and Raman spectroscopies. The structure of 1 is not retained in DMSO (dimethylsulfoxide) solution, as proven by NMR (1H, 13C, 15N) spectroscopy and its molar conductivity value. Upon excitation at 375 nm, solid 1 emits blue light with a maximum at 452 nm; the emission is of an intraligand character. The geometric and energetic profiles of possible pathways involved in the reaction of ClpaoH and Zn(NO3)2∙6H2O in MeOH in the presence of Et3N has been investigated by DFT (Density Functional Theory) computational methodologies at the PBE0/Def2-TZVP(Cr)∪6-31G(d,p)(E)/Polarizable Continuum Model (PCM) level of theory. This study reveals an unprecedented cross-coupling reaction between two coordinated 2-pyridyl nitrile oxide ligands. Full article
(This article belongs to the Special Issue Advanced X-Ray Crystallographic Structural Studies in Inorganic Chemistry)
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12 pages, 3091 KiB  
Article
Rare Nuclearities in Ni(II) Cluster Chemistry: An Unprecedented {Ni12} Nanosized Cage from the Use of N-Naphthalidene-2-Amino-5-Chlorobenzoic Acid
by Panagiota S. Perlepe, Konstantinos N. Pantelis, Luís Cunha-Silva, Vlasoula Bekiari, Albert Escuer and Theocharis C. Stamatatos
Inorganics 2020, 8(5), 32; https://doi.org/10.3390/inorganics8050032 - 9 May 2020
Viewed by 2994
Abstract
The self-assembly reaction between NiI2, benzoic acid (PhCO2H) and the Schiff base chelate, N-naphthalidene-2-amino-5-chlorobenzoic acid (nacbH2), in the presence of the organic base triethylamine (NEt3), has resulted in the isolation and the structural, spectroscopic, [...] Read more.
The self-assembly reaction between NiI2, benzoic acid (PhCO2H) and the Schiff base chelate, N-naphthalidene-2-amino-5-chlorobenzoic acid (nacbH2), in the presence of the organic base triethylamine (NEt3), has resulted in the isolation and the structural, spectroscopic, and physicochemical characterization of the dodecanuclear [Ni12I2(OH)6(O2CPh)5(nacb)5(H2O)4(MeCN)4]I (1) cluster compound in ~30% yield. Complex 1 has a cage-like conformation, comprising twelve distorted, octahedral NiII ions that are bridged by five μ3-OH−, one μ-OH−, an I− in 55% occupancy, five PhCO2− groups (under the η1:η1:μ, η1:η2:μ3 and η2:η2:μ4 modes), and the naphthoxido and carboxylato O-atoms of five doubly deprotonated nacb2− groups. The overall {Ni12} cluster exhibits a nanosized structure with a diameter of ~2.5 nm and its metallic core can be conveniently described as a series of nine edge- or vertex-sharing {Ni3} triangular subunits. Complex 1 is the highest nuclearity coordination compound bearing the nacbH2 chelate, and a rare example of polynuclear NiII complex containing coordinating I− ions. Direct current (DC) magnetic susceptibility studies revealed the presence of predominant antiferromagnetic exchange interactions between the NiII ions, while photophysical studies of 1 in the solid-state showed a cyan-to-green centered emission at 520 nm, upon maximum excitation at 380 nm. The reported results demonstrate the rich coordination chemistry of the deprotonated nacb2− chelate in the presence of NiII metal ions, and the ability of this ligand to adopt a variety of different bridging modes, thus fostering the formation of high-nuclearity molecules with rare, nanosized dimensions and interesting physical (i.e., magnetic and optical) properties. Full article
(This article belongs to the Special Issue Advanced X-Ray Crystallographic Structural Studies in Inorganic Chemistry)
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11 pages, 8498 KiB  
Article
Copper(II) Halide Salts with 1-(4′-Pyridyl)-Pyridinediium
by Jeffrey C. Monroe, Christopher P. Landee, Melanie Rademeyer and Mark M. Turnbull
Inorganics 2020, 8(3), 18; https://doi.org/10.3390/inorganics8030018 - 4 Mar 2020
Cited by 5 | Viewed by 2756
Abstract
The compounds [1,4′-bipyridine]-1,1′-diium [CuCl4] (1) and [1,4′-bipyridine]-1,1′-diium [CuBr4] (2) were prepared and their crystal structures and magnetic properties are reported. The compounds are isomorphous and crystallize in the monoclinic space group C2/c. The cation [...] Read more.
The compounds [1,4′-bipyridine]-1,1′-diium [CuCl4] (1) and [1,4′-bipyridine]-1,1′-diium [CuBr4] (2) were prepared and their crystal structures and magnetic properties are reported. The compounds are isomorphous and crystallize in the monoclinic space group C2/c. The cation crystallizes in a two-fold disordered fashion with the terminal nitrogen and carbon atoms exhibiting 50% occupancies. This results in a crystal packing arrangement with significant hydrogen bonding that is very similar to that observed in the corresponding 4,4′-bipyridinediium complexes. Temperature dependent magnetic susceptibility measurements and room temperature EPR spectroscopy indicate the presence of very weak antiferromagnetic exchange. The data were fit to the Curie–Weiss law and yielded Weiss constants of −0.26(5) K (1) and −1.0(1) K (2). Full article
(This article belongs to the Special Issue Advanced X-Ray Crystallographic Structural Studies in Inorganic Chemistry)
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