Reactions of metalloligands M(notpH) (M = Fe, Co and notpH = 1,4,7-triazacyclononane-1,4,7-triyl-tris(methylenephosphonic acid)) with Zn(OAc) under hydrothermal conditions resulted in new metal phosphonates ZnFe(notp)Cl(HO) (1) and ZnCo(notpH)(HO)·2HO (2). They crystallize in polar space groups P6 (for 1) and Pca2 (for 2), respectively, and exhibit layer structures in which the inorganic layers are separated by the organic groups of the notp ligands. However, the layer topologies of the two compounds are quite different. In 1, the layer contains 6-membered rings composed of one {FeNO} octahedron, one {Zn1OCl}, one {Zn2O} and three {POC} tetrahedra via corner-sharing connections, while in 2, the layer contains 10-membered rings composed of two {CoON} octahedra, three {ZnO} and five {POC} tetrahedra via vertex-sharing connections. Dielectric measurements on single crystals of 2 confirmed the presence of high dielectric anisotropy. Proton conductivity measurements revealed that the proton conduction is more favourable in 2 due to the presence of a continuous hydrogen bond network in this compound.
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http://dx.doi.org/10.1039/c9dt03858b | DOI Listing |
J Comput Chem
March 2025
Chemical Sciences and Technology Division, CSIR- National Institute for Interdisciplinary, Science and Technology, Thiruvananthapuram, India.
Ladderenes, unique polymers composed of fused cyclobutane rings, exhibit promising properties for energy storage applications, including reversible redox behavior and structural tunability. This density functional theory (DFT) study investigates the formation of ladderenes via gold(I)-catalyzed alkyne-alkene coupling reactions. Our calculations reveal a step-wise chain propagation mechanism where the alkene product of each step reacts with a ligand-gold-alkyne complex, leading to the sequential addition of cyclobutene units.
View Article and Find Full Text PDFJ Chem Inf Model
March 2025
Ulm University, 89069 Ulm, Germany.
Fullerenes are hollow carbon molecules where each atom is connected to exactly three other atoms, arranged in pentagonal and hexagonal rings. Mathematically, they can be combinatorially modeled as planar, 3-regular graphs with facets composed only of pentagons and hexagons. In this work, we outline a few of the many open questions about fullerenes, beginning with the problem of generating fullerenes randomly.
View Article and Find Full Text PDFPhys Chem Chem Phys
March 2025
Department of Physics, Shiv Nadar Institution of Eminence, Gautam Buddha Nagar-201314, Uttar Pradesh, India.
Biphenylene network (BPN), a newly discovered two-dimensional sp-hybridized carbon allotrope composed of 4-6-8 carbon rings, shows great potential for energy storage applications. In this study, biphenylene concentric nanorings (BPNCRs), derived from hydrogen-terminated finite-sized BPN units, are explored as anode materials for lithium-ion batteries (LIBs) using density functional theory (DFT) based simulations. The lithium intercalation and adsorption on BPNCRs of varying sizes are investigated.
View Article and Find Full Text PDFInorg Chem
March 2025
Key Laboratory of Flexible Electronics (KLOFE) & Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing 211816, China.
Herein, by engineering the geometries of the organic linkers, two pyrrolo-pyrrole-based low-symmetry tetracarboxylate linkers (TAPPs) were successfully designed and subsequently used for the construction of two new zirconium-based metal-organic frameworks (Zr-MOFs) ( and ). The reduction of the linker symmetry arises from both the asymmetric pyrrolo-pyrrole core and the integration of both the - and -benzoate coordination groups on the linkers. Both MOFs are composed of 8-connected Zr nodes and 4-connected highly deformed TAPP linkers with the same topology, but distinct linker arrangements can be observed in two structures.
View Article and Find Full Text PDFMalar J
March 2025
Plataforma de Bioensaios de Malária E Leishmaniose (PBML), Fundação Oswaldo Cruz, FIOCRUZ, Unidade Rondônia, Porto Velho, RO, Brazil.
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