In this paper, data from a DFT-based computational study on the reactivity of [Cu(2,2'--bpy)]PF6 ( indicating substitution by methyl groups at the 6 and/or 6' position and ranging from 0 to 100% through 50%) homoleptic complexes based toward tButOOH were presented. Computational results, supported by cyclic voltammetry analysis, prove the feasibility of finely tuning the chemical properties of the complexes and their reactivity by means of insertion of methyl moieties in selected positions within the bipyridine scaffold.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11007709 | PMC |
| http://dx.doi.org/10.1021/acsomega.4c00598 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Characterization of the Titanium(III) Tris(alkyl) Ti{CH(SiMe3)2}3 and its Conversion to a Dimeric Alkyl-bridged Titanium(IV) Species.
Chemistry
January 2025
University of Jyväskylä: Jyvaskylan Yliopisto, Chemistry, FINLAND.
The reaction of three equivalents of LiCH(SiMe3)2 with TiCl3(NMe3)2 afforded the rare homoleptic Ti(III) alkyl Ti{CH(SiMe3)2}3 (1) which crystallized as blue needles in 32 % yield. Single crystal X-Ray data for 1 showed a trigonal pyramidal coordination geometry around titanium, which could be ascribed to weak interactions between the C-H bonds and the Ti(III) atom based on computational results. X-band EPR spectroscopy give spectral parameters consistent with the proposed Ti(III) formulation.
View Article and Find Full Text PDFGuest Segregation in Heteromeric Multicage Systems.
J Am Chem Soc
January 2025
Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn Str. 6, 44227 Dortmund, Germany.
Dynamically interconvertible metallo-supramolecular multicomponent assemblies, coexisting orthogonally in solution, serve as simplified mimics for complex networks found in biological systems. Building on recent advances in controlling the nonstatistical self-assembly of heteroleptic coordination cages and heteromeric completive self-sorting, i.e.
View Article and Find Full Text PDFPaddlewheel-type and half-paddlewheel-type diruthenium(II,II) complexes with 1,8-naphthyridine-2-carboxylate.
Dalton Trans
January 2025
Department of Chemistry, Graduate School of Natural Science and Technology, Shimane University, 1060, Nishikawatsu, Matsue, Shimane, 690-8504, Japan.
Paddlewheel-type diruthenium(II,II) complexes are paramagnetic with two unpaired electrons ( = 1) and can be utilized as versatile building blocks for higher-order structures, such as supramolecular complexes, coordination polymers, and metal-organic frameworks, although they are generally highly air-sensitive. In this study, we developed an air-stable paddlewheel-type diruthenium(II,II) complex with two electron-withdrawing 1,8-naphthyridine-2-carboxylate (npc) ligands, [Ru(μ-npc)(OCMe)] (1). The two acetate ligands in 1 can be replaced by other carboxylate ligands; the solvothermal reactions of 1 with benzoic acid (HOCPh) yields the heteroleptic [Ru(μ-npc)(OCPh)] (2), whereas its reaction with 1,8-naphthyridine-2-carboxylic acid (Hnpc) produces the homoleptic [Ru(μ-npc)(η-npc)] (3).
View Article and Find Full Text PDFA computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3.
J Chem Phys
January 2025
Department of Chemistry and Biochemistry, University of Texas at El Paso, El Paso, Texas 79968, USA.
This study investigates the impact of structural isomerism on the excited state lifetime and redox energetics of heteroleptic [Ir(ppy)2(bpy)]+ and homoleptic Ir(ppy)3 photoredox catalysts using ground-state and time-dependent density functional theory methods. While the ground- and excited-state reduction potentials differ only slightly among the isomers of these complexes, our findings reveal significant variations in the radiative and non-radiative decay rates of the reactivity-controlling triplet 3MLCT states of these closely related species. The observed differences in radiative decay rates could be traced back to variations in the transition dipole moment, vertical energy gaps, and spin-orbit coupling of the isomers.
View Article and Find Full Text PDFSolvent-Dependent Reactivity of Fe(CO) under Superacidic and Oxidative Conditions.
J Am Chem Soc
January 2025
Institut für Anorganische Chemie, Freie Universität Berlin, Fabeckstraße 34-36, D-14195 Berlin, Germany.
Herein, we report the solvent-dependent reactivity of Fe(CO) toward AsF in either anhydrous HF or liquid SO. The reaction of Fe(CO) with the superacid HF/AsF leads to the protonation of the iron center and allows for the first-time structural characterization of [FeH(CO)] in the solid state, representing one of the most acidic transition metal hydride complexes to ever be isolated and structurally characterized. In the aprotic but oxidation-stable solvent SO, Fe(CO) is oxidized and dimerized to [Fe(CO)], which is isoelectronic with well-known Mn(CO).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!