Symmetry in Coordination Chemistry in 2021

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 2765

Special Issue Editors


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Co-Guest Editor
Medicines for All Institute, Virginia Commonwealth University, Richmond, VA, USA
Interests: total synthesis of biologically active natural products; API’s; process development of generic drugs and tech-transfer; multi-step continuous flow synthesis of deuterated solvents; handling solids in continuous flow; solving issues of clogging in flow; ultrafast chemistry; photo-chemical reactions as well as development of reconfigurable screening microfluidic platform

Special Issue Information

Dear Colleagues,

Metal complexes have usually symmetric coordination geometry around their central metals, such as octahedral, tetrahedral, or square planar, and so on. Historically, its stereochemistryas as well as symmetry (and asymmetry by chirality) helped to establish these compounds and the research field in chemistry by A. Werner. In addition to molecular structures, their crystal structures including supramolecular structures, spectroscopic properties including electronic states, and theoretical treatment, such as ligand field theory, molecular orbitals, and symmetry (in DFT) are important concept of metal complexes. This Special Issue of Symmetry, “Symmetry in Coordination Chemistry”, features articles on such papers of metal complexes or coordination chemistry widely.

Prof. Dr. Takashiro Akitsu
Dr. Brijesh M. Sharma
Guest Editors

Manuscript Submission Information

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Keywords

  • metal complex
  • chirality
  • spectroscopy
  • crsytallography
  • molecular orbital

Published Papers (1 paper)

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Research

14 pages, 1581 KiB  
Article
Theoretical Study of Complexes of Tetravalent Actinides with DOTA
by Attila Kovács
Symmetry 2022, 14(11), 2451; https://doi.org/10.3390/sym14112451 - 18 Nov 2022
Viewed by 1634
Abstract
1,4,7,10-Tetraazacyclododecane-N,N′,N″,N‴-tetraacetic acid (H4DOTA) is a prominent chelating ligand with potential applications in various fields, from radiotherapy to the separation of fission products. The present study explores the stability, structure, and bonding properties of its complexes with tetravalent actinides (An = Th, [...] Read more.
1,4,7,10-Tetraazacyclododecane-N,N′,N″,N‴-tetraacetic acid (H4DOTA) is a prominent chelating ligand with potential applications in various fields, from radiotherapy to the separation of fission products. The present study explores the stability, structure, and bonding properties of its complexes with tetravalent actinides (An = Th, U, Np, Pu) using density functional theory and relativistic multireference calculations. Neutral complexes prefer to form symmetric (C4) structures with DOTA. The first coordination sphere of the actinide ions is readily saturated by a weakly bonded H2O ligand. The latter ligand reduces the molecular symmetry while exerting only marginal effects on the properties of the parent complex. An-ligand bonding is mainly electrostatic, but there are also significant charge-transfer contributions from DOTA to the An 6d/5f orbitals. The charge-transfer interactions and the covalent character of bonding increase gradually in the order of Th < U < Np < Pu, as indicated by analysis of the electron density distribution using the Quantum Theory of Atoms in Molecules. Full article
(This article belongs to the Special Issue Symmetry in Coordination Chemistry in 2021)
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