DFT Quantum Chemical Calculation of Metal Clusters
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".
Deadline for manuscript submissions: closed (31 March 2023) | Viewed by 10966
Special Issue Editor
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
As you know, the term “cluster” is collective and includes substances that are quite diverse in composition and chemical structure. According to the classical definition of this term, the author of which was one of the world’s largest experts in the field of coordination chemistry, Prof. F.A. Cotton, clusters are chemical compounds containing a limited number of metal atoms, which are fully or largely covalently bonded to each other, even if the compound contains additional non-metal atoms that are part of any structural groups associated with metal atoms. Initially, this term referred almost exclusively to the coordination compounds of p-, d- and f-elements, but over time, more and more new compounds were included in it. At the present time, the concept of a “cluster” de facto includes chemical compounds that are intermediate between a molecule and a bulk solid with a wide variety of stoichiometric composition and geometric structures. Nevertheless, the clusters that fall under the above classical definition are as before of the greatest interest, since they have already found many applications in various fields of science and practice of anthropogenic activity, and their scope is expanding from year to year. In this connection, it becomes important to predict their physicochemical parameters that precisely determine these properties—a problem that is currently being successfully solved due to the availability of modern quantum-chemical calculation methods, as well as computer technologies and associated experimental equipment.
Taking into account the above, this Special Issue aims to include original full articles and short communications devoted to quantum-chemical calculations of all varieties of cluster compounds of p-, d-, and f-elements (inorganic, intermetallic, coordination ones with various organic and organo-element ligands) performed using different versions of the density functional theory (DFT) or with methods of a higher level. We welcome papers that, along with the necessary quantum-chemical calculations, will also present experimental data to assess the reliability of these calculations. Review articles may also be submitted for publication in this Special Issue (including author reviews, which focus on their authors’ own publications).
Prof. Dr. Oleg V. Mikhailov
Guest Editor
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Keywords
- DFT quantum-chemical calculation
- Molecular structure
- Thermodynamic characteristics
- p-metal cluster
- d-metal cluster
- f-metal cluster
- Cluster coordination compound
- Intermetallic cluster
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