In the title coordination polymer, {[Ag(4)Er(2)(C(6)H(4)NO(2))(5)(C(2)O(4))(2)(NO(3))(H(2)O)]·4H(2)O}(n), each Er(III) atom is coordinated in a bicapped trigonal-prismatic coordination geometry by three O atoms from two isonicotinate (IN) ligands, four O atoms from two oxalate ligands and one O atom from either a nitrate ion or a water mol-ecule, both of which are half-occupied over the same site. One Ag(I) atom has a Y-shaped geometry defined by one N atom from one IN ligand, one O atom from another IN ligand and one O atom from an oxalate ligand. The other Ag(I) atom is coordinated by two IN ligands and one O atom from an oxalate ligand. One of the IN ligands is disordered over an inversion center and forms a bridge between two centrosymmetric Ag(I) ions. Due to the disorder, this IN ligand coordinates to the Ag atom through either the pyridyl N or the carboxyl-ate O atoms. The IN and oxalate ligands link the Er and Ag atoms into a three-dimensional coordination framework. O-H⋯O and C-H⋯O hydrogen bonds are observed in the crystal structure.
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http://dx.doi.org/10.1107/S160053680901842X | DOI Listing |
J Am Chem Soc
January 2025
The Warren and Katharine Schlinger Laboratory for Chemistry and Chemical Engineering, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
Ni-catalyzed asymmetric reductive cross-coupling reactions provide rapid and modular access to enantioenriched building blocks from simple electrophile precursors. Reductive coupling reactions that can diverge through a common organometallic intermediate to two distinct families of enantioenriched products are particularly versatile but underdeveloped. Here, we describe the development of a bis(oxazoline) ligand that enables the desymmetrization of -anhydrides.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
IBiTech - BioMMedA Group, Ghent University, Corneel Heymanslaan 10, Entrance 98, 9000 Gent, Belgium.
Molecular oxygen (O) is essential for life, and continuous effort has been made to understand its pathways in cellular respiration with all-atom (AA) molecular dynamics (MD) simulations of, e.g., membrane permeation or binding to proteins.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Hunan University, Chemistry and Chemical Engineering, Lushan South Road, Yuelu District, 410082, Changsha, CHINA.
Site density and turnover frequency are the two fundamental kinetic descriptors that determine the oxygen reduction activity of iron-nitrogen-carbon (Fe-N-C) catalysts. However, it remains a grand challenge to simultaneously optimize these two parameters in a single Fe-N-C catalyst. Here we show that treating a typical Fe-N-C catalyst with ammonium iodine (NH4I) vapor via a one-step chemical vapor deposition process not only increases the surface area and porosity of the catalyst (and thus enhanced exposure of active sites) via the etching effect of the in-situ released NH3, but also regulates the electronic structure of the Fe-N4 moieties by the iodine dopants incorporated into the carbon matrix.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
University of Belgrade - Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia.
Using high-level quantum chemical calculations, we predicted a strong O-H⋯C interaction between the apical carbon atoms of pyramidane and its derivatives and water molecules. Analysis of calculated electrostatic potential maps showed that there are areas of strong negative potential above apical carbon atoms in all studied structures. The results of quantum chemical calculations showed that the O-H⋯C interaction between the hydrogen atom of water and the apical carbon atom of pyramidane derivatives with four -CH substituents is unexpectedly strong, Δ = -7.
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