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Inorganics
Special Issues
Novel Ligand Design in Coordination Compounds
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Novel Ligand Design in Coordination Compounds

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Coordination Chemistry".

Deadline for manuscript submissions: closed (31 December 2019) | Viewed by 15315

Special Issue Editor

Dr. Pipsa Hirva

E-Mail Website
Guest Editor
Department of Chemistry, University of Eastern Finland, P.O. Box 111, Joensuu, Finland
Interests: coordination compounds; computational chemistry; DFT calculations; molecular modeling; crystal engineering; intra- and intermolecular interactions; metal–ligand interactions; metal–metal interactions; non-covalent interactions

Special Issue Information

Dear Colleagues,

Coordination complexes, formed from a metal cation bound to neutral or anionic organic or inorganic ligands, are known to exhibit great potential in various electronic, photophysical, magnetic, medicinal, and catalytic applications. Even though the metal plays its role, it is the ligands that enrich the functionality and properties of the coordination compounds. It has been shown in many experimental and computational studies that even with very subtle structural changes in the ligands, it is possible to drastically affect the coordination modes and therefore the properties of the complexes. Furthermore, different structural or electronic features of the ligands may alter the weak interactions between the complexes and lead to various crystalline states, which can be utilized in crystal engineering.

This Special Issue aims to increase our knowledge of recent progress in ligand design, and to show how this information has been exploited in producing new complexes and functional materials from coordination compounds. I therefore invite all researchers working in the field of coordination compounds to share their interesting experimental and/or computational results with the chemical community.

Dr. Pipsa Hirva
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Inorganics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • coordination compounds
  • ligand design
  • ligand synthesis
  • electronic properties
  • catalytic properties
  • structural properties
  • photophysical properties
  • metal–ligand interactions
  • non-covalent interactions
  • computational chemistry
  • crystal engineering

Published Papers (3 papers)

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Research

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17 pages, 5120 KiB  
Article
Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification
by Jianfang Wu, Marc Alías and Coen de Graaf
Inorganics 2020, 8(2), 16; https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics8020016 - 20 Feb 2020
Cited by 10 | Viewed by 5503
Abstract
A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger σ donors increases the ligand-field [...] Read more.
A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger σ donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger π conjugation leads to lower MLCT energies. Full article
(This article belongs to the Special Issue Novel Ligand Design in Coordination Compounds)
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15 pages, 5081 KiB  
Article
Softening the Donor-Set: From [Cu(P^P)(N^N)][PF6] to [Cu(P^P)(N^S)][PF6]
by Isaak Nohara, Alessandro Prescimone, Catherine E. Housecroft and Edwin C. Constable
Inorganics 2019, 7(1), 11; https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics7010011 - 18 Jan 2019
Cited by 3 | Viewed by 3151
Abstract
We report the synthesis and characterization of [Cu(P^P)(N^S)][PF6] complexes with P^P = bis(2-(diphenylphosphino)phenyl) ether (POP) or 4,5-bis(diphenylphosphino)-9,9- dimethylxanthene (xantphos) and N^S = 2-(iso-propylthio)pyridine (iPrSpy) or 2-(tert-butylthio)pyridine (tBuSpy). The single crystal structures of [Cu(POP)( [...] Read more.
We report the synthesis and characterization of [Cu(P^P)(N^S)][PF6] complexes with P^P = bis(2-(diphenylphosphino)phenyl) ether (POP) or 4,5-bis(diphenylphosphino)-9,9- dimethylxanthene (xantphos) and N^S = 2-(iso-propylthio)pyridine (iPrSpy) or 2-(tert-butylthio)pyridine (tBuSpy). The single crystal structures of [Cu(POP)(iPrSPy)][PF6] and [Cu(POP)(tBuSPy)][PF6] have been determined and confirm a distorted tetrahedral copper(I) centre and chelating P^P and N^S ligands in each complex. Variable temperature (VT) 1H and 31P{1H} NMR spectroscopy reveals dynamic behavior with motion of the POP backbone in [Cu(POP)(iPrSPy)][PF6] and [Cu(POP)(tBuSPy)][PF6] frozen out at 238 K. VT NMR spectroscopic data including EXSY peaks in the ROESY spectrum of [Cu(xantphos)(tBuSPy)][PF6] at 198 K reveal that two conformers exist in an approximate ratio of 5:1. Replacing bpy by the N^S ligands shifts the Cu+/Cu2+ oxidation to a higher potential. The copper(I) compounds are weak emitters in the solid state with PLQY values of <2%. These values are similar to those for [Cu(POP)(bpy)][PF6] and [Cu(xantphos)(bpy)][PF6] in the solid state. Full article
(This article belongs to the Special Issue Novel Ligand Design in Coordination Compounds)
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Review

Jump to: Research

30 pages, 5309 KiB  
Review
Evaluating Ligand Modifications of the Titanocene and Auranofin Moieties for the Development of More Potent Anticancer Drugs
by Lauren Fernández-Vega, Valeria A. Ruiz Silva, Tania M. Domínguez-González, Sebastián Claudio-Betancourt, Rafael E. Toro-Maldonado, Luisa C. Capre Maso, Karina Sanabria Ortiz, Jean A. Pérez-Verdejo, Janeishly Román González, Grecia T. Rosado-Fraticelli, Fabiola Pagán Meléndez, Fabiola M. Betancourt Santiago, Daniel A. Rivera-Rivera, Carlos Martínez Navarro, Andrea C. Bruno Chardón, Axel O. Vera and Arthur D. Tinoco
Inorganics 2020, 8(2), 10; https://0-doi-org.brum.beds.ac.uk/10.3390/inorganics8020010 - 26 Jan 2020
Cited by 18 | Viewed by 6135
Abstract
Over time platinum-based anticancer drugs have dominated the market, but their side effects significantly impact the quality of life of patients. Alternative treatments are being developed all over the world. The titanocene and auranofin families of compounds, discovered through an empirical search for [...] Read more.
Over time platinum-based anticancer drugs have dominated the market, but their side effects significantly impact the quality of life of patients. Alternative treatments are being developed all over the world. The titanocene and auranofin families of compounds, discovered through an empirical search for other metal-based therapeutics, hold tremendous promise to improve the outcomes of cancer treatment. Herein we present a historical perspective of these compounds and review current efforts focused on the evolution of their ligands to improve their physiological solution stability, cancer selectivity, and antiproliferative performance, guided by a clear understanding of the coordination chemistry and aqueous speciation of the metal ions, of the cytotoxic mechanism of action of the compounds, and the external factors that limit their therapeutic potential. Newer members of these families of compounds and their combination in novel bimetallic complexes are the result of years of scientific research. We believe that this review can have a positive impact in the development and understanding of the metal-based drugs of gold, titanium, and beyond. Full article
(This article belongs to the Special Issue Novel Ligand Design in Coordination Compounds)
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