The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)] n , contains two 4-formyl-benzoate (FB) anions, one pyrazine mol-ecule and one coordinating water mol-ecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxyl-ate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for rings B and B', respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2 (7), A and B' at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene rings A, B and B'. The pyrazine ligands bridge the Cd(II) cations, forming polymeric chains running along the b-axis direction. In the crystal, O-Hwater ⋯ Ocarboxyl-ate hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C-Hpyrazine ⋯ Oform-yl hydrogen bonds, forming a three-dimensional network. π-π interactions [centroid-centroid distances = 3.870 (11)-3.951 (5) Å] further stabilize the crystal structure. There is also a weak C-H⋯π inter-action present.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998250 | PMC |
http://dx.doi.org/10.1107/S1600536813035010 | DOI Listing |
Acc Chem Res
January 2025
Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany.
ConspectusSkeletal editing, which involves adding, deleting, or substituting single or multiple atoms within ring systems, has emerged as a transformative approach in modern synthetic chemistry. This innovative strategy addresses the ever-present demand for developing new drugs and advanced materials by enabling precise modifications of molecular frameworks without disrupting essential functional complexities. Ideally performed at late stages of synthesis, skeletal editing minimizes the need for the cost- and labor-intensive processes often associated with synthesis, thus accelerating the discovery and optimization of complex molecular architectures.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Center for Satellite Application on Environment, Ministry of Ecology and Environment, Beijing 100094, China.
The edge structures of carbonaceous materials exhibit temperature-dependent behavior on the atomic scale, with variations in the relative ratios of zigzag, reconstructed 5-7 zigzag (ZZ57), and armchair edges observed at different temperatures. Nevertheless, the mechanisms underlying the interconversion of these edge structures and the influence of the surrounding metals remain unclear. This study investigates the reconstruction and reversible transformation processes of ZZ57 edge structures in carbon materials and examines the effects of different metal atoms (Na, K, and Ca) by using density functional theory.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
Department of Environmental Science and Engineering, Fuzhou University, Minhou, Fujian 350108, China; State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Minhou, Fujian 350108, China. Electronic address:
Covalent triazine frameworks (CTFs) are emerging as promising platform for photocatalysis, yet their highly symmetric structure leads to significant charge recombination. Herein, we employed a facile non-metallic boron (B) modification with precisely controlled doping site to introduce asymmetric local electron distribution in CTFs, achieving a 15-fold activity enhancement for CO-to-CH conversion. Calculations including frontier orbitals, dipole moments and molecular electrostatic potentials firmly demonstrated the formation of localized polarized electron regions in CTF-1 via B doping.
View Article and Find Full Text PDFComput Biol Med
January 2025
Faculty of Chemistry, University of Science (Vietnam National University, Hanoi), 19 Le Thanh Tong, Hoan Kiem, Ha Noi, Viet Nam; VNU University of Education, Vietnam National University, Hanoi, 144 Xuan Thuy, Cau Giay, Ha Noi, Viet Nam.
α-d-Glucose-conjugated thioureas 8a-w of substituted 4,6-diaryl-2-aminopyrimindines were designed, synthesized, and screened for their antidiabetic inhibitory activity. The thioureas with the strongest potential inhibitory activity included 8f (IC = 11.32 ± 0.
View Article and Find Full Text PDFMicroorganisms
December 2024
Departamento de Bioquímica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Prolongación de Carpio y Plan de Ayala S/N, Col. Santo Tomás, Mexico City 11340, Mexico.
Carbendazim (CBZ) is a fungicide widely used on different crops, including soybeans, cereals, cotton, tobacco, peanuts, and sugar beet. Excessive use of this xenobiotic causes environmental deterioration and affects human health. Microbial metabolism is one of the most efficient ways of carbendazim elimination.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!