Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes
Deadline for manuscript submissions: closed (15 October 2020) | Viewed by 17909
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals
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
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