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Special Issue "Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 31 May 2020.

Special Issue Editor

Prof. Dr. Oleg V. Mikhailov
Guest Editor
Professor, Doctor of Chemical Sciences, Department of Analytical Chemistry, National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
Interests: inorganic chemistry; coordination chemistry; chemistry of macrocyclic compounds; theoretical and quantum chemistry; nanoscience and nanotechnology; scientometrics

Special Issue Information

Dear Colleagues,

In the last 20–25 years, metal complexes formed by chelating and macrocyclic organic and organo-element ligands (in particular, various crown ethers, cryptands, calixarenes, and porphyrins) have gained particular interest in coordination and inorganic chemistry. These compounds have a number of specific (sometimes unique) properties, due to which they have found many applications in various fields of science and in the practice of anthropogenic activities. In connection with this, it is 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, in the literature there have been relatively few theoretical works devoted to quantum-chemical calculations of the above-mentioned metal complexes using the DFT method and more advanced methods.

Original full articles and short communications devoted to quantum-chemical calculations of metal complexes of p-, d-, and f-elements, with open and closed circuits formed by organic and organo-element ligands, are preferred for this Special Issue. We welcome articles in which, along with the required quantum-chemical calculations, experimental data is presented to evaluate the reliability of these calculations. Review articles may also be submitted for publication (including author reviews, the emphasis of which is mainly on the authors’ work).

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 papers will be 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.

Published Papers

This special issue is now open for submission.
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