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Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application
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Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Inorganic Chemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 5528

Special Issue Editor

Dr. Zi-Jian Yao

E-Mail Website
Guest Editor
School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, China
Interests: transition metal complexes; half-sandwich; synthesis; structure; catalysis

Special Issue Information

Dear Colleagues,

Metal coordination compounds have attracted considerable attention due to their high stability, good solubility, easy modification, and excellent catalytic activity. Therefore, the exploration of the synthesis, reactivity and application of main group and transition metal coordination complexes has attracted large interest in coordination and organometallic chemistry, due to their excellent catalytic activity in various types of reactions.

Dr. Zi-Jian Yao
Guest Editor

Manuscript Submission Information

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Keywords

  • coordination compounds
  • synthesis
  • electronic structure
  • application
  • catalysis

Published Papers (5 papers)

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Research

13 pages, 3302 KiB  
Article
Unveiling the Unusual Mn(CO)3 Migration in a Manganese Cyclohexenyl Complex by DFT Computations
by Guangchao Liang and Min Zhang
Molecules 2024, 29(12), 2945; https://doi.org/10.3390/molecules29122945 - 20 Jun 2024
Viewed by 327
Abstract
Homogeneous catalysis involving a transition metal agostic interaction (TM…H…C) is an attractive strategy for C–H bond activation, in which the transition metal agostic intermediates serve as the critical component. To investigate the roles of manganese agostic intermediates in the [...] Read more.
Homogeneous catalysis involving a transition metal agostic interaction (TM…H…C) is an attractive strategy for C–H bond activation, in which the transition metal agostic intermediates serve as the critical component. To investigate the roles of manganese agostic intermediates in the unusual migration of the Mn(CO)3 fragment in the (exo-phenyl)(η3-cyclohexenyl)manganese tricarbonyl [(Ph)(η3-C6H8)Mn(CO)3] (complex 1) under the protonation of tetrafluoroboric acid–diethyl ether (HBF4.Et2O), a comprehensive density functional theory (DFT) theoretical study was performed. The computational results showed that formation of the [(cyclohex-3-enyl)-η6-benzene]manganese tricarbonyl complex [(C6H9)(η6-Ph)Mn(CO)3+][BF4] (complex 2) was achieved via a series of mono-agostic and di-agostic intermediates. The overall rate-limiting step for this unusual migration of the Mn(CO)3 fragment is the formation of the di-agostic (η2-phenyl)manganese complex 8 (4 → 5 → 8) with a Gibbs barrier of 15.4 kcal mol−1. The agostic intermediates with TM…H…C agostic interactions were well-characterized by geometry parameters, Atoms-In-Molecules (AIM) analyses, and the Natural Adaptive Orbitals (NAdOs). The located pathways in the current study successfully explained the experimental observations, and the findings on the TM…H…C agostic interaction provided a new aspect of the catalytic reaction with the manganese complex. Full article
(This article belongs to the Special Issue Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application)
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14 pages, 2753 KiB  
Article
Phenanthroline-Mediated Photoelectrical Enhancement in Calix[4]arene-Functionalized Titanium-Oxo Clusters
by **le Hou, Chen Huang, Yuxin Liu, Pengfei Fei, Dongxu Zhang, Konggang Qu, Wenwen Zi and **anqiang Huang
Molecules 2024, 29(11), 2566; https://doi.org/10.3390/molecules29112566 - 30 May 2024
Viewed by 356
Abstract
Incorporating two organic ligands with different functionalities into a titanium-oxo cluster entity simultaneously can endow the material with their respective properties and provide synergistic performance enhancement, which is of great significance for enriching the structure and properties of titanium-oxo clusters (TOCs). However, the [...] Read more.
Incorporating two organic ligands with different functionalities into a titanium-oxo cluster entity simultaneously can endow the material with their respective properties and provide synergistic performance enhancement, which is of great significance for enriching the structure and properties of titanium-oxo clusters (TOCs). However, the synthesis of such TOCs is highly challenging. In this work, we successfully synthesized a TBC4A-functionalized TOC, [Ti2(TBC4A)2(MeO)2] (Ti2; MeOH = methanol, TBC4A = tert-butylcalix[4]arene). By adjusting the solvent system, we successfully introduced 1,10-phenanthroline (Phen) and prepared TBC4A and Phen co-protected [Ti2(TBC4A)2(Phen)2] (Ti2-Phen). Moreover, when Phen was replaced with bulky 4,7-diphenyl-1,10-phenanthroline (Bphen), [Ti2(TBC4A)2(Bphen)2] (Ti2-Bphen), which is isostructural with Ti2-Phen, was obtained, demonstrating the generality of the synthetic method. Remarkably, Ti2-Phen demonstrates good stability and stronger light absorption, as well as superior photoelectric performance compared to Ti2. Density functional theory (DFT) calculations reveal that there exists ligand-to-core charge transfer (LCCT) in Ti2, while an unusual ligand-to-ligand charge transfer (LLCT) is present in Ti2-Phen, accompanied by partial LCCT. Therefore, the superior light absorption and photoelectric properties of Ti2-Phen are attributed to the existence of the unusual LLCT phenomenon. This study not only deeply explores the influence of Phen on the performance of the material but also provides a reference for the preparation of materials with excellent photoelectric performance. Full article
(This article belongs to the Special Issue Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application)
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13 pages, 3170 KiB  
Article
A New 3D Iodoargentate Hybrid: Structure, Optical/Photoelectric Performance and Theoretical Research
by Jun Li, Shuyue **e, Ming Pang, Jiacheng Zhu, **ting Wu, Yongdi Zhang and Bo Zhang
Molecules 2023, 28(24), 8033; https://doi.org/10.3390/molecules28248033 - 10 Dec 2023
Viewed by 886
Abstract
The explorations of new three-dimensional (3D) microporous metal halides, especially the iodoargentate-based hybrids, and understanding of their structure-activity relationships are still quite essential but full of great challenges. Herein, with the aromatic 4,4′-dpa (4,4′-dpa = 4,4′-dipyridylamine) ligands as the structural directing agents, we [...] Read more.
The explorations of new three-dimensional (3D) microporous metal halides, especially the iodoargentate-based hybrids, and understanding of their structure-activity relationships are still quite essential but full of great challenges. Herein, with the aromatic 4,4′-dpa (4,4′-dpa = 4,4′-dipyridylamine) ligands as the structural directing agents, we solvothermal synthesized and structurally characterized a novel member of microporous iodoargentate family, namely [H2-4,4′-dpa]Ag6I8 (1). Compound 1 possesses a unique and complicated 3D [Ag6I8]n2n− anionic architecture that was built up from the unusual hexameric [Ag6I13] secondary building units (SBUs). Research on optical properties indicated that compound 1 exhibited semiconductor behavior, with an optical band gap of 2.50 eV. Under the alternate irradiation of light, prominent photoelectric switching abilities could be achieved by compound [H2-4,4′-dpa]Ag6I8, whose photocurrent densities (0.37 μA·cm−2 for visible light and 1.23 μA·cm−2 for full-spectrum) compared well with or exceeded those of some high-performance halide counterparts. Further theoretical calculations revealed that the relatively dispersed conduction bands (CBs) structures in compound 1 induced higher electron mobilities, which may be responsible for its good photoelectricity. Presented in this work also comprised the analyses of Hirshfeld surface, powder X-ray diffractometer (PXRD), thermogravimetric measurement, energy-dispersive X-ray spectrum (EDX) along with X-ray photoelectron spectroscopy (XPS). Full article
(This article belongs to the Special Issue Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application)
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29 pages, 6328 KiB  
Article
Gold-Based Coronands as Hosts for M3+ Metal Ions: Ring Size Matters
by Suelen Ferreira Sucena, Türkan Ilgin Demirer, Anna Baitullina, Adelheid Hagenbach, Jacqueline Grewe, Sarah Spreckelmeyer, Juliane März, Astrid Barkleit, Pedro Ivo da Silva Maia, Hung Huy Nguyen and Ulrich Abram
Molecules 2023, 28(14), 5421; https://doi.org/10.3390/molecules28145421 - 14 Jul 2023
Cited by 2 | Viewed by 1578
Abstract
The controlled, self-assembled synthesis of multinuclear coordination compounds can be performed via different approaches. Frequently, steric, geometric and/or electronic factors located at the ligand systems predefine the way in which metal ions can assemble them to large aggregates. For the compounds in the [...] Read more.
The controlled, self-assembled synthesis of multinuclear coordination compounds can be performed via different approaches. Frequently, steric, geometric and/or electronic factors located at the ligand systems predefine the way in which metal ions can assemble them to large aggregates. For the compounds in the present paper, also the Pearson’s acidities and preferred coordination geometries of the metal ions were used as organization principles. The ligand under study, 2,6-dipicolinoylbis(N,N-diethylthiourea), H2L1ethyl, possesses ‘soft’ sulfur and ‘hard’ nitrogen and oxygen donors. One-pot reactions of this compound with [AuCl(tht)] (tht = tetrahydrothiophene) and M3+ salts (M = Sc, Y, La, Ln, Ga, In) give products with gold-based {Au3(L1ethyl)3}3+ or {Au2(L1ethyl)2}2+ coronands, which host central M3+ ions. The formation of such units is templated by the M3+ ions and the individual size of the coronand rings is dependent on the ionic radii of the central ions in a way that small ions such as Ga3+ form a [Ga⊂{Au2(L1ethyl)2}]+ assembly, while larger ions (starting from Sc3+/In3+) establish neutral [M⊂{Au3(L1ethyl)3}] units with nine-coordinate central ions. Full article
(This article belongs to the Special Issue Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application)
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14 pages, 3511 KiB  
Article
The Dichotomy of Mn–H Bond Cleavage and Kinetic Hydricity of Tricarbonyl Manganese Hydride Complexes
by Elena S. Osipova, Sergey A. Kovalenko, Ekaterina S. Gulyaeva, Nikolay V. Kireev, Alexander A. Pavlov, Oleg A. Filippov, Anastasia A. Danshina, Dmitry A. Valyaev, Yves Canac, Elena S. Shubina and Natalia V. Belkova
Molecules 2023, 28(8), 3368; https://doi.org/10.3390/molecules28083368 - 11 Apr 2023
Cited by 4 | Viewed by 1851
Abstract
Acid-base characteristics (acidity, pKa, and hydricity, ΔG°H− or kH−) of metal hydride complexes could be a helpful value for forecasting their activity in various catalytic reactions. Polarity of the M–H bond may change radically at the stage of [...] Read more.
Acid-base characteristics (acidity, pKa, and hydricity, ΔG°H− or kH−) of metal hydride complexes could be a helpful value for forecasting their activity in various catalytic reactions. Polarity of the M–H bond may change radically at the stage of formation of a non-covalent adduct with an acidic/basic partner. This stage is responsible for subsequent hydrogen ion (hydride or proton) transfer. Here, the reaction of tricarbonyl manganese hydrides mer,trans–[L2Mn(CO)3H] (1; L = P(OPh)3, 2; L = PPh3) and fac–[(L–L′)Mn(CO)3H] (3, L–L′ = Ph2PCH2PPh2 (dppm); 4, L–L′ = Ph2PCH2–NHC) with organic bases and Lewis acid (B(C6F5)3) was explored by spectroscopic (IR, NMR) methods to find the conditions for the Mn–H bond repolarization. Complex 1, bearing phosphite ligands, features acidic properties (pKa 21.3) but can serve also as a hydride donor (ΔG≠298K = 19.8 kcal/mol). Complex 3 with pronounced hydride character can be deprotonated with KHMDS at the CH2–bridge position in THF and at the Mn–H position in MeCN. The kinetic hydricity of manganese complexes 1–4 increases in the order mer,trans–[(P(OPh)3)2Mn(CO)3H] (1) < mer,trans–[(PPh3)2Mn(CO)3H] (2) ≈ fac–[(dppm)Mn(CO)3H] (3) < fac–[(Ph2PCH2NHC)Mn(CO)3H] (4), corresponding to the gain of the phosphorus ligand electron-donor properties. Full article
(This article belongs to the Special Issue Metal Coordination Compounds: Synthesis, Electronic Structure, Properties and Application)
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