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Advanced Metal Chelate Complexes: Quantum-Chemical Consideration

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (20 February 2022) | Viewed by 3227

Special Issue Editor

Department of Analytical Chemistry, National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Coordination compounds or complexes represent a kind of “boundary zone” between two main classes of chemical substances—inorganic and organic—and that is why they are characterized by a significantly greater variety of structural and physicochemical characteristics compared to both inorganic and organic ones. Of particular interest among them are metal chelate complexes formed by polydentate organic and organo-element ligands, which have a number of specific (sometimes unique) properties that do not occur in these ligands themselves. Such complexes have already found many applications in various fields of science and practice of anthropogenic activities, and their scope is expanding from year to year. In this connection, it becomes important to predict their physicochemical parameters that determine these very properties, a problem that is currently being successfully solved thanks to the availability of modern quantum-chemical methods of calculation (and above all the Density Functional Theory (DFT) method), as well as computer technologies and related experimental equipment. At the same time, theoretical works devoted to quantum-chemical calculations of the above metal complexes by the DFT method and all the more advanced calculation methods, in the literature, are so far relatively few.

Taking into account the aforesaid, mainly original full articles and short communications devoted to quantum-chemical calculations of metal complexes of p-, d-, and f-elements, with chelating organic and organo-element ligands, should be included the given Special Issue. We welcome such papers in which, along with the required quantum-chemical calculations, experimental data will also be presented to evaluate the reliability of these calculations. Review papers may also be submitted for publication in this Special Issue (including author reviews, the emphasis of which is mainly on the own publications of their authors).

Prof. Dr. Oleg V. Mikhailov
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. Materials is an international peer-reviewed open access semimonthly 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

  • DFT quantum-chemical calculation
  • p-metal chelate
  • d-metal chelate
  • f-metal chelate
  • polydentate organic ligand
  • polydentate organo-element ligand

Published Papers (2 papers)

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Editorial

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3 pages, 185 KiB  
Editorial
Foreword from the Editor of Special Issue “Advanced Metal Chelate Complexes: Quantum-Chemical Consideration”
Materials 2021, 14(3), 500; https://doi.org/10.3390/ma14030500 - 21 Jan 2021
Viewed by 894
Abstract
The objects of the given Special Issue of Materials—coordination compounds or complexes, represent a kind of “boundary zone” between two main classes of chemical substances, inorganic and organic, and therefore differ in a significantly greater variety of their structural and physicochemical characteristics [...] Read more.
The objects of the given Special Issue of Materials—coordination compounds or complexes, represent a kind of “boundary zone” between two main classes of chemical substances, inorganic and organic, and therefore differ in a significantly greater variety of their structural and physicochemical characteristics in comparison with both inorganic and organic compounds [...] Full article
(This article belongs to the Special Issue Advanced Metal Chelate Complexes: Quantum-Chemical Consideration)

Research

Jump to: Editorial

10 pages, 3318 KiB  
Article
Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research
Materials 2020, 13(14), 3162; https://doi.org/10.3390/ma13143162 - 15 Jul 2020
Cited by 5 | Viewed by 1720
Abstract
Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of [...] Read more.
Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of copper is IV, was shown. The values of the parameters of molecular structures and NBO analysis for such complexes were presented, too. Full article
(This article belongs to the Special Issue Advanced Metal Chelate Complexes: Quantum-Chemical Consideration)
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