Research Topic

Quantum-Chemical Analysis of Chelate and Macrocyclic Coordination Compounds using DFT and Calculation Methods of Higher Level

About this Research Topic

In the last 50 years of coordination, inorganic, and organo-element chemistry, hundreds of chemical compounds formed by chelating and / or macrocyclic organic and organo-element ligands (in particular, crown ethers, cryptands, calixarenes, porphyrins and their various derivatives) and ions of various p-, d- and f-elements (the so-called "macrocyclic metal complexes") have been developed. These compounds have a number of unique properties not inherent in those organic and organo-element compounds that make up their composition, owing to which they find many novel applications in various branches of science. Related to this, it becomes important to accurately predict the physicochemical parameters which determine these properties, essential both for the development of methods for their synthesis, and in determining the prospects for their practical use. A successful solution to the given challenge is using quantum-chemical calculation methods (and, principally, the Density Functional Theory (DFT) method) and computer technologies in combination with the corresponding experimental techniques.

In the past, DFT has been used on these complex molecular structures, but only recently have more advanced methods such as CASSCF been applied. The quantum-chemical calculation of these compounds using even a DFT method with the simplest basis sets, not to mention more advanced theoretical methods, is in most cases very time consuming and therefore difficult for practical implementation. Nevertheless, there is no doubt that with the improvement of computer technology, this method should become increasingly available for use in scientific work, including in relation to macrocyclic compounds. As such, this Research Topic is intended to, at least to some extent, fill this existing gap in the quantum chemistry of coordination compounds in general, and macrocyclic metal complexes in particular.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including but not limited to:

Quantum-chemical calculations of chelate and macrocyclic metal complexes of p-, d- and f-elements with open and closed circuits, formed by organic and organo-element chelate and macrocyclic ligands.

Articles are welcome, in which, along with the obligatory quantum-chemical calculations performed using various versions of the DFT method and higher-level methods, experimental data will also be presented to assess the reliability of these calculations.




Keywords: macrocyclic metal complexes, metal chelates, “guest-host” complexes, porphyrins, porphyrazines, phthalocyanines, cryptands, calixarenes, DFT


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

In the last 50 years of coordination, inorganic, and organo-element chemistry, hundreds of chemical compounds formed by chelating and / or macrocyclic organic and organo-element ligands (in particular, crown ethers, cryptands, calixarenes, porphyrins and their various derivatives) and ions of various p-, d- and f-elements (the so-called "macrocyclic metal complexes") have been developed. These compounds have a number of unique properties not inherent in those organic and organo-element compounds that make up their composition, owing to which they find many novel applications in various branches of science. Related to this, it becomes important to accurately predict the physicochemical parameters which determine these properties, essential both for the development of methods for their synthesis, and in determining the prospects for their practical use. A successful solution to the given challenge is using quantum-chemical calculation methods (and, principally, the Density Functional Theory (DFT) method) and computer technologies in combination with the corresponding experimental techniques.

In the past, DFT has been used on these complex molecular structures, but only recently have more advanced methods such as CASSCF been applied. The quantum-chemical calculation of these compounds using even a DFT method with the simplest basis sets, not to mention more advanced theoretical methods, is in most cases very time consuming and therefore difficult for practical implementation. Nevertheless, there is no doubt that with the improvement of computer technology, this method should become increasingly available for use in scientific work, including in relation to macrocyclic compounds. As such, this Research Topic is intended to, at least to some extent, fill this existing gap in the quantum chemistry of coordination compounds in general, and macrocyclic metal complexes in particular.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including but not limited to:

Quantum-chemical calculations of chelate and macrocyclic metal complexes of p-, d- and f-elements with open and closed circuits, formed by organic and organo-element chelate and macrocyclic ligands.

Articles are welcome, in which, along with the obligatory quantum-chemical calculations performed using various versions of the DFT method and higher-level methods, experimental data will also be presented to assess the reliability of these calculations.




Keywords: macrocyclic metal complexes, metal chelates, “guest-host” complexes, porphyrins, porphyrazines, phthalocyanines, cryptands, calixarenes, DFT


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

14 June 2021 Abstract
14 September 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

14 June 2021 Abstract
14 September 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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