Special Issue "Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes"
Deadline for manuscript submissions: closed (15 October 2020).
Interests: inorganic chemistry; coordination chemistry; chemistry of macrocyclic compounds; theoretical and quantum chemistry; nanoscience and nanotechnology; scientometrics
Special Issues and Collections in MDPI journals
Special Issue in Molecules: DFT Quantum Chemical Calculation of Metal Clusters
Special Issue in International Journal of Molecular Sciences: Simple Substances of Non-Metals: Molecular Structures Modeling with Using DFT and More Advanced Methods of Quantum Chemistry
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
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.
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