Advanced Metal Chelate Complexes: Quantum-Chemical Consideration
Deadline for manuscript submissions: closed (20 February 2022) | Viewed by 3227
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals
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
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- DFT quantum-chemical calculation
- p-metal chelate
- d-metal chelate
- f-metal chelate
- polydentate organic ligand
- polydentate organo-element ligand