By combining a large pi-conjugated bidentate ligand L: 3,6-dipyrazole-N-ethylcarbazole with HgI(2), an extraordinary supramolecular coordination polymer, [Hg(4)L(2)I(8)](infinity), has been prepared. The crystal structures of the ligand and its coordination polymer were determined by X-ray crystallography, which shows three varied coordination modes especially the rare asymmetric quadruply bridged trinuclear moieties in [Hg(4)L(2)I(8)](infinity). Density functional theory (DFT) calculations (ADF) performed on model dimers show the roles of covalent and noncovalent interactions in establishing the three-dimensional architecture.
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http://dx.doi.org/10.1021/jp810565w | DOI Listing |
J Phys Chem A
January 2025
Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Helsinki FIN-00014, Finland.
We have calculated the magnetically induced current density (MICD) susceptibility at the all-electron density functional theory level for a series of coronoid molecules of increasing size and compared the MICD susceptibilities with those calculated using the pseudo-π (PP) model. The molecules sustain global diatropic magnetically induced ring currents (MIRCs), whereas paratropic MICD vortices mainly appear inside the benzene rings. The computationally cheaper PP calculations were also employed on circum[]coronene molecules showing that the MICD pattern continues to alternate for odd and even when increasing the size of the molecule.
View Article and Find Full Text PDFAnal Chem
January 2025
The Institute for Advanced Studies, Wuhan University, Wuhan, Hubei 430072, China.
The position and configuration of the C═C bond have a significant impact on the spatial conformation of unsaturated lipids, which subsequently affects their biological functions. Double bond isomerization of lipids is an important mechanism of bacterial stress response, but its in-depth mechanistic study still lacks effective analytical tools. Here, we developed a visible-light-activated dual-pathway reaction system that enables simultaneous [2 + 2] cycloaddition and catalytic - isomerization of the C═C bond of unsaturated lipids via directly excited anthraquinone radicals.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
KAIST - Korea Advanced Institute of Science and Technology, Department of Chemistry, Center for Nanomaterials and Chemical Reaction, IBS, 373-1, Guseong Dong, Yuseong Gu, 305-701, Daejeon, KOREA, REPUBLIC OF.
Understanding how TiO2 interacts with CO2 at the molecular level is crucial in the CO2 reduction toward value-added energy sources. Here, we report in-situ observations of the CO2 activation process on the reduced TiO2(110) surface at room temperature using ambient pressure scanning tunneling microscopy. We found that oxygen vacancies (Vo) diffuse dynamically along the bridging oxygen (Obr) rows of the TiO2(110) surface under ambient CO2(g) environments.
View Article and Find Full Text PDFSci Rep
January 2025
Institute of Chemistry, University of Miskolc, Miskolc-Egyetemváros, Miskolc, 3515, Hungary.
Aromatic π-complexes play a significant role in various chemical and biological systems, significantly influencing their physico-chemical and spectroscopic properties. The identification of new compounds capable of π-complex formation is therefore of great interest. The paper investigates the fluorescent properties of 1,5-diisocyanonaphthalene (1,5-DIN) in different aromatic solvents, demonstrating its potential for distinguishing between aromatics based on emission spectra.
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January 2025
Cellulose and Paper Department, National Research Centre, 33 El Bohouth Str, P.O. 12622, Dokki Giza, Egypt.
A new method was developed to quickly produce carboxymethyl hemicellulose (CM-Hemi) and fluorescent nitrogen-doped carbon dots (N-CDs) from sugarcane bagasse (SB). These materials were then combined with calcium chloride (CaCl₂) to create hydrogel sensors with antibacterial and antifungal properties. The CM-Hemi@Ca-N-CDs hydrogel was effective against both Gram-negative (Escherichia coli) and Gram-positive (Staphylococcus aureus) bacteria compared to CM-Hemi@Ca which give no antibacterial activity.
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