Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP-D3(BJ) density functional method on previously obtained (W.-G. Han Du, et al., Inorg Chem. 2020, 59, 8906-8915) geometry optimized Fe -H O-Cu dinuclear center (DNC) clusters of the resting oxidized (O state) "as-isolated" cytochrome c oxidase (CcO). The calculated results are highly consistent with the available experimental observations. The calculations have also shown that the structural heterogeneities of the O state DNCs implicated by the Mössbauer experiments are likely consequences of various factors, particularly the variable positions of the central H O molecule between the Fe and Cu sites in different DNCs, whether or not this central H O molecule has H-bonding interaction with another H O molecule, the different spin states having similar energies for the Fe sites, and whether the Fe and Cu sites are ferromagnetically or antiferromagnetically spin-coupled.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054037 | PMC |
| http://dx.doi.org/10.1002/cphc.202100831 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Mitochondria-localized dinuclear iridium(III) complexes for two-photon photodynamic therapy.
Dalton Trans
January 2025
MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, Guangdong Basic Research Center of Excellence for Functional Molecular Engineering, School of Chemistry, Sun Yat-sen University, Guangzhou, 510275, P. R. China.
Photodynamic therapy (PDT), as a non-invasive cancer treatment, offers significant advantages including high temporal-spatial selectivity, minimal surgical intervention, and low toxicity, thereby garnering considerable research interest from across the world. In this study, we have developed a series of dinuclear cyclometalated Ir(III) complexes as potential two-photon photodynamic anticancer agents. These Ir(III) complexes demonstrate significant two-photon absorption (2PA) cross-sections ( = 66-166 GM) and specifically target mitochondria.
View Article and Find Full Text PDFProbing the nature of intramolecular (sp)C-H⋯Cu(I) interactions in organo thione copper(I) cages.
Dalton Trans
January 2025
Organometallics and Materials Chemistry Lab, Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana, 502285, India.
The assessment of copper(I) and hydrogen interactions is challenging and should be approached with caution. In this paper, we report an assessment of multiple copper(I) and hydrogen interactions in two unique copper(I) thione cages. Copper(I) -heterocyclic thione cages [{Cu(-Br)(-L1)}] (1) and [{Cu(-I)(-L1)}] (2) were synthesized and characterized with proximity enforced Cu⋯H interactions.
View Article and Find Full Text PDFDensely populated macrocyclic dicobalt sites in ladder polymers for low-overpotential oxygen reduction catalysis.
Nat Commun
January 2025
College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, 610065 Chengdu, China.
Dual-atom catalysts featuring synergetic dinuclear active sites, have the potential of breaking the linear scaling relationship of the well-established single-atom catalysts for oxygen reduction reaction; however, the design of dual-atom catalysts with rationalized local microenvironment for high activity and selectivity remains a great challenge. Here we design a bisalphen ladder polymer with well-defined densely populated binuclear cobalt sites on Ketjenblack substrates. The strong electron coupling effect between the fully-conjugated ladder structure and carbon substrates enhances the electron transfer between the cobalt center and oxygen intermediates, inducing the low-to-high spin transition for the 3d electron of Co(II).
View Article and Find Full Text PDFChain Shuttling Enantioselective Polymerization: An Effective Strategy for Synthesizing Stereoblock Polythioethers.
J Am Chem Soc
January 2025
State Key Laboratory of Fine Chemicals, Frontiers Science Center for Smart Materials, Dalian University of Technology, 2 Linggong Road, Dalian 116024, China.
Herein, we propose to synthesize stereoblock polythioethers through the chain shuttling enantioselective ring-opening polymerization (ROP) of thiiranes. The use of diastereoisomeric dinuclear Cr complexes with optimized steric hindrance allowed the production of polythioethers with both a head-to-tail content and isotacticity of >99%. In particular, the introduction of dithiols enabled the synthesis of stereoblock polythioethers via a chain shuttling process, thus producing sulfhydryl-telechelic polythioethers with tunable thermal properties.
View Article and Find Full Text PDFBimetallic constrained aluminum alkoxide complexes for ring-opening polymerization of cyclic esters: activity enhancement cationic activation.
Dalton Trans
January 2025
Department of Materials Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan, Rayong 21210, Thailand.
Dinuclear aluminum complexes bearing a constrained 'indanimine' ligand based on a short hydrazine bridge were synthesized. Single-crystal X-ray crystallography reveals bimetallic penta-coordinated aluminum centers having a distorted trigonal bipyramidal geometry. A short Al-Al distance of 4.
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!