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Keywords = inverted ligand field

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16 pages, 2945 KiB  
Article
Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric Complex through Structural Analysis: A Borderline Ligand Field Case
by Giada Finocchio, Silvia Rizzato, Giovanni Macetti, Gers Tusha and Leonardo Lo Presti
Crystals 2020, 10(6), 477; https://doi.org/10.3390/cryst10060477 - 4 Jun 2020
Cited by 4 | Viewed by 4450
Abstract
Large dark prismatic crystals (P 1 ¯ ) consisting of closely packed centrosymmetric [Cu(4,7-dichloroquinoline)2]2Br4 binuclear units are formed when 4,7-dichloroquinoline (DCQ, C9H5NCl2) binds copper(II). Cu2+ adopts a strongly distorted square pyramidal [...] Read more.
Large dark prismatic crystals (P 1 ¯ ) consisting of closely packed centrosymmetric [Cu(4,7-dichloroquinoline)2]2Br4 binuclear units are formed when 4,7-dichloroquinoline (DCQ, C9H5NCl2) binds copper(II). Cu2+ adopts a strongly distorted square pyramidal coordination geometry, perturbed by electrostatic interactions with two axial μ–Br ligands acting as highly asymmetric bridges. It is shown that, as electronic states of ligands are higher in energy than the metal ones, antibonding orbitals bear significant ligand-like character and electronic charge is partially transferred from inner-sphere coordinated halogen atoms to copper. Overall, the title compound sits on the Hoffman’s border between main group and transition chemistry, with non-negligible contributions of the ligands to the frontier orbitals. The relative energy placement of metal and ligand states determines an internal redox process, where the metal is slightly reduced at the expense of partial oxidation of the bromide ligands. In fact, the crystal structure is partially disordered due to the substitution of some penta-coordinated Cu(II) centers with tetra-coordinated Cu(I) ions. The geometry of the complex is rationalized in terms of electrostatic-driven distortions from an ideal octahedral prototype. Implications on the reactivity of Cu(II)–quinoline complexes are discussed. Full article
(This article belongs to the Special Issue Structure, Properties and Behavior of Solid Materials Explored by In-Silico and Experimental Methods)
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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://doi.org/10.3390/inorganics8020016 - 20 Feb 2020
Cited by 10 | Viewed by 7093
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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50 pages, 3425 KiB  
Review
Neutral Metal 1,2-Dithiolenes: Preparations, Properties and Possible Applications of Unsymmetrical in Comparison to the Symmetrical
by George C. Papavassiliou, George C. Anyfantis and George A. Mousdis
Crystals 2012, 2(3), 762-811; https://doi.org/10.3390/cryst2030762 - 29 Jun 2012
Cited by 40 | Viewed by 11904
Abstract
This paper is an overview concerning the preparations and properties as well as possible applications of neutral (one component) metal 1,2-dithiolenes (and selenium analogues). The structural, chemical, electrochemical, optical and electrical behavior of these complexes depend strongly on the nature of ligand and/or [...] Read more.
This paper is an overview concerning the preparations and properties as well as possible applications of neutral (one component) metal 1,2-dithiolenes (and selenium analogues). The structural, chemical, electrochemical, optical and electrical behavior of these complexes depend strongly on the nature of ligand and/or the metal. The results of unsymmetrical in comparison to those of symmetrical complexes related to the properties of materials in the solid state are primarily discussed. The optical absorption spectra exhibit strong bands in the near IR spectral region ca. 700 to ca. 1950 nm. X-ray crystal structure solutions show that the complexes usually have square-planar geometry with S–S and/or M–S contacts. Some of them behave as semiconductors or conductors (metals) and are stable in air. The cyclic voltammograms at negative potentials are different from the corresponding potentials of tetrathiafulvalenes (TTFs). As a consequence, the LUMO bands occur at much lower levels than those of TTFs. Consequently, electrical measurements under conditions of field effect transistors exhibit n-type or ambipolar behavior. Illumination of materials with high power lasers exhibits non-linear optical behavior. These properties enable metal 1,2-dithiolene complexes to be classified as promising candidates for optical and electronic applications, (e.g., saturable absorbers, ambipolar inverters). Full article
(This article belongs to the Special Issue Molecular Conductors)
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