In the title hydrated mol-ecular salt, [Fe(C12H8N2)3](C9H5N4O)2·0.5H2O, the water mol-ecule site is half-occupied. The Fe-N bond lengths within the octa-hedral tris-chelate [Fe(phen)3](2+) ion (phen is 1,10-phenantroline) are indicative of a low-spin d(6) electronic configuration for the metal ion. The C-N, C-C and C-O bond lengths in the polynitrile anions indicate extensive electronic delocalization. In the crystal, the components are linked through O-H⋯N hydrogen bonds, forming [100] chains, as well as through Coulombic inter-actions.
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http://dx.doi.org/10.1107/S1600536812048611 | DOI Listing |
Angew Chem Int Ed Engl
January 2025
Tianjin University, School of Chemical Engineering and Technology, Weijin Road, 300072, Tianjin, CHINA.
Phosphoric acid (H3PO4) doping is a widely employed strategy to facilitate anhydrous proton transport in high-temperature proton exchange membrane fuel cells (HT-PEMFCs). However, significant H3PO4 leaching during long-term operation poses critical challenges to maintaining membrane stability and proton conductivity. Herein, H3PO4 is incorporated into positively charged nanochannels of quaternized covalent organic framework membranes (QACOFMs), leveraging strong electrostatic interactions and confinement effects to achieve exceptional H3PO4 retention under hydration conditions.
View Article and Find Full Text PDFChem Sci
December 2024
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford South Parks Road Oxford OX1 3QR UK
The reaction chemistry of an unprecedented 'inorganic cumulene' - featuring a five-atom BNBNB chain - towards C[double bond, length as m-dash]O (and related) multiple bonds is disclosed. In marked contrast to related all-carbon systems, the intrinsic polarity of the BNBNB chain (featuring electron-rich nitrogen and electron-deficient boron centres) enables metathesis chemistry with electrophilic heteroallenes such as CO and with organic carbonyl compounds. Transfer of the borylimide unit to [CO], [CS], [PP{(NDippCH)}] and [C(H)Ph] moieties generates (boryl)N[double bond, length as m-dash]C[double bond, length as m-dash]X systems (X = O, S, PP{(NDippCH)}, C(H)Ph), driven thermodynamically by B-O bond formation.
View Article and Find Full Text PDFChem Sci
November 2024
Molecular Inorganic Chemistry and Catalysis, Inorganic and Structural Chemistry, Center for Molecular Materials, Faculty of Chemistry, Universität Bielefeld Universitätsstrasse 25 D-33615 Bielefeld Germany http://www.ghadwalgroup.de.
The first carbocyclic gallylene [(ADC)Ga(GaI)] and bis-gallylene [(ADC)Ga] (ADC = PhC{N(Dipp)C}; Dipp = 2,6-iPrCH) featuring a central CGa ring annulated between two 1,3-imidazole rings are prepared by KC reductions of [(ADC)GaI]. Treatment of [(ADC)Ga] with Fe(CO) affords complex [(ADC)GaFe(CO)] in which each Ga(i) atom serves as a two-electron donor. [(ADC)Ga] activates white phosphorus (P) and the C -F bond of aryl fluorides (ArF) to yield compounds [(ADC)Ga(P)] and -/-[(ADC)GaF(Ar)], respectively.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
This study investigates the equilibrium geometries of four different Se isomers using the coupled cluster single and double perturbative (CCSD(T)) method, extrapolating to the complete basis sets. The ground-state geometry of the Se isomer with the C structure (2.8715 Å, 2.
View Article and Find Full Text PDFJ Mol Model
January 2025
College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 210009, China.
Context: This article mainly studies three isomers of CHNO, namely 5-methyl-3,4-dinitro-1- (trinitromethyl) -1H pyrazole (1), 4-methyl-3,5-dinitro-1- (trinitromethyl) -1H pyrazole (2), and 3,5-bis (dinitromethyl) -4-nitro-1H-pyrazole (3). These three substances are excellent candidates for energetic materials, but their properties under external electric fields (EEF) have not been studied. Therefore, this article studied the properties of three isomers under EEF using density functional theory (DFT), and conducted statistical analysis on the obtained data, including the molecular structure, frontier molecular orbitals, surface electrostatic potential, and nitrate charge of the three isomers.
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