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Crystals
Special Issues
Structural Characterization of Metallic Complexes
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Structural Characterization of Metallic Complexes

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (15 April 2020) | Viewed by 10048

Special Issue Editor

Dr. Tadeusz Muzioł

E-Mail Website
Guest Editor
Chair of Inorganic and Coordination Chemistry, Faculty of Chemistry, Nicolaus Copernicus University in Toruń, ul. Gagarina 7, 87-100 Toruń, Poland
Interests: metallic complexes; XRD; magnetic properties; spectroscopic methods; XAS; oxalate complexes; structural conversion; protein studies
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metal complexes have been structurally studied for many years due to both the possibility to develop an understanding of chemical properties and their practical applications, and many different techniques have been used depending on the state and properties. The interest in metal compounds does not cease because of their topological variety and promising properties. At present, metal organic frameworks (MOF) are studied as porous materials but also due to structural conversions. Iridium complexes are synthesized because of fluorescent and phosphorescent properties being tried in OLEDs preparation. Octacyanometallates allow for the modulation of structure dimensionality, and strong magnetic coupling is observed. Chirality of the metal complexes might be important for the preparation of non-linear optics (NLO) materials. Metallic complexes are used for coatings preparation in medicine or in material science via different techniques. Obviously, there are many more metal compound classes characterized by different structure motifs and properties.

We encourage you to share your knowledge in the very broad field of metallic complexes, revealing their multiple properties and structures. The purpose of this Special Issue is to present the results of the latest works on the structural studies of metal complexes, and the potential topics include but are not limited to:

  • Synthesis methods;
  • Structure determination using single crystal XRD but also powder methods;
  • Structural end electron properties determined by different methods involved in solids studies;
  • Characterization of different properties of metal complexes—magnetic, fluorescent, porosity, conductivity, chirality;
  • Structural conversions between different crystalline forms;
  • Application of theoretical methods for determination of structures and properties of metallic complexes;
  • Synchrotron radiation application for structure determination of solids.

Dr. Tadeusz Muzioł
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Metallic complexes
  • XRD
  • Magnetic properties
  • Spectroscopic methods
  • XAS
  • Structural conversion
  • Porosity
  • Conductivity
  • Luminescent properties
  • Chirality

Published Papers (3 papers)

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Research

16 pages, 4365 KiB  
Article
Intra-Cation versus Inter-Cation π-Contacts in [Cu(P^P)(N^N)][PF6] Complexes
by Francesca Mazzeo, Fabian Brunner, Alessandro Prescimone, Edwin C. Constable and Catherine E. Housecroft
Crystals 2020, 10(1), 1; https://doi.org/10.3390/cryst10010001 - 18 Dec 2019
Cited by 10 | Viewed by 2637
Abstract
A series of [Cu(POP)(N^N][PF6] and [Cu(xantphos)(N^N][PF6] compounds has been prepared and characterized in which POP = bis[2-(diphenylphosphanyl)phenyl]ether (IUPAC PIN oxydi(2,1-phenylene)bis(diphenylphosphane), xantphos = 4,5-bis(diphenylphosphanyl)-9,9-dimethyl-9H-xanthene (IUPAC PIN (9,9-dimethyl-9H-xanthene- 4,5-diyl)bis(diphenylphosphane)) and the N^N ligands are 4-(4-bromophenyl)-6,6′-dimethyl-2,2′- bipyridine ( [...] Read more.
A series of [Cu(POP)(N^N][PF6] and [Cu(xantphos)(N^N][PF6] compounds has been prepared and characterized in which POP = bis[2-(diphenylphosphanyl)phenyl]ether (IUPAC PIN oxydi(2,1-phenylene)bis(diphenylphosphane), xantphos = 4,5-bis(diphenylphosphanyl)-9,9-dimethyl-9H-xanthene (IUPAC PIN (9,9-dimethyl-9H-xanthene- 4,5-diyl)bis(diphenylphosphane)) and the N^N ligands are 4-(4-bromophenyl)-6,6′-dimethyl-2,2′- bipyridine (1), 5,5′-bis(3-methoxyphenyl)-6-methyl-2,2′-bipyridine (2), and 6-benzyl-2,2′-bipyridine (3). The single crystal structures of [Cu(xantphos)(1)][PF6]·CH2Cl2, [Cu(xantphos)(2)][PF6]·CH2Cl2 and [Cu(POP)(3)][PF6]·0.5H2O were determined by X-ray diffraction. Each complex contains a copper(I) ion in a distorted tetrahedral environment with chelating N^N and P^P ligands. In the [Cu(xantphos)(1)]+ and [Cu(xantphos)(2)]+ cations, there are face-to-face π-stackings of bpy and PPh2 phenyl rings (i.e., between the ligands); in addition in [Cu(xantphos)(2)][PF6]·CH2Cl2, inter-cation π-embraces lead to the formation of infinite chains as a primary packing motif. In [Cu(POP)(3)][PF6]·0.5H2O, centrosymmetric pairs of [Cu(POP)(3)]+ cations engage in C–H…π (phenyl to bpy) and offset face-to-face (bpy…bpy) contacts. The electrochemical and photophysical properties of the compounds containing ligands 1 and 2 are reported. They are green or yellow emitters in the solid-state (λem in the range 535–577 nm) with values for the photoluminescence quantum yield (PLQY) in the range 19%–41%. Full article
(This article belongs to the Special Issue Structural Characterization of Metallic Complexes)
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19 pages, 4531 KiB  
Article
Influence of the Substituted Ethylenediamine Ligand on the Structure and Properties of [Cu(diamine)2Zn(NCS)4]∙Solv. Compounds
by Natalia Tereba, Tadeusz M. Muzioł, Robert Podgajny and Grzegorz Wrzeszcz
Crystals 2019, 9(12), 637; https://doi.org/10.3390/cryst9120637 - 29 Nov 2019
Cited by 1 | Viewed by 3790
Abstract
In this paper, three new heterometallic compounds were described and compared with the molecular formula [Cu(pn)2Zn(NCS)4] (1), [Cu(N,N-Me2-en)2Zn(NCS)4] (2), [Cu(N-Me-en)2Zn(NCS)4 [...] Read more.
In this paper, three new heterometallic compounds were described and compared with the molecular formula [Cu(pn)2Zn(NCS)4] (1), [Cu(N,N-Me2-en)2Zn(NCS)4] (2), [Cu(N-Me-en)2Zn(NCS)4]∙½H2O (3) where pn = 1,2−diaminopropane, N,N-Me2-en = N,N‒dimethylethylenediamine and N-Me-en = N-methylethylenediamine, respectively. The compounds mentioned above were characterized by elemental analysis, infrared (IR), electronic, electron paramagnetic resonance (EPR) spectra, and magnetic studies. Crystal structures for 1 and 2 were determined by X-ray analysis. Copper(II) in these complexes adopts 4 + 2 coordination with two elongated (in 2 very long and considered as semi-coordination) Cu-S bonds. The Cu-N and Cu-S bond lengths depend on substituent position affecting steric hindrance and hence a topology of the chain. Both chains form different zigzag patterns characterized by one or two Cu-Zn distance values. Weak magnetic interaction is observed, ferromagnetic in the case of 1 and antiferromagnetic in the case of 2, due to diversity of the above structural features. Full article
(This article belongs to the Special Issue Structural Characterization of Metallic Complexes)
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Graphical abstract

11 pages, 6439 KiB  
Article
Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects
by Zongbin Chen, Heju Xu, Yongchun Gao, Xiaotian Wang and Tie Yang
Crystals 2019, 9(9), 445; https://doi.org/10.3390/cryst9090445 - 27 Aug 2019
Cited by 7 | Viewed by 3054
Abstract
A hypothetical full-Heusler alloy, Sc2VGe, was analyzed, and the comparison between the XA and L21 structures of this alloy was studied based on first-principles calculations. We found that the L21-type structure was more stable than the XA one. [...] Read more.
A hypothetical full-Heusler alloy, Sc2VGe, was analyzed, and the comparison between the XA and L21 structures of this alloy was studied based on first-principles calculations. We found that the L21-type structure was more stable than the XA one. Further, the electronic structures of both types of structure were also investigated based on the calculated band structures. Results show that the physical nature of L21-type Sc2VGe is metallic; however, XA-type Sc2VGe is a half-metal (HM) with 100% spin polarization. When XA-type Sc2VGe is at its equilibrium lattice parameter, its total magnetic moment is 3 μ B , and its total magnetism is mainly attributed to the V atom. The effects of uniform strain and tetragonal lattice distortion on the electronic structures and half-metallic states of XA-type Sc2VGe were also studied. All the aforementioned results indicate that XA-type Sc2VGe would be an ideal candidate for spintronics studies, such as spin generation and injection. Full article
(This article belongs to the Special Issue Structural Characterization of Metallic Complexes)
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