The properties of metal-metal bonding for transition metal homonuclear diatomics from groups 10, 11 and 12 are studied within the framework of the quantum theory of atoms in molecules (QTAIM) at the coupled cluster CCSD and CCSD(T) levels of theory. A novel approximate method developed by ...
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Density functional theory (DFT) was employed to calculate the bonding feature, electron spectrum, and redox properties of a dumbbell-shaped polyoxometalate (POM) cluster, [ (PW11O39)2]8. Our DFT calculations confirm that the quadruple bond interaction between two ReIII centers consists of σ, ...
ChemInform Abstract: Zinc‐Rich Alkaline Earth Compounds AZn5 and AZn11: Crystal Structures and Chemical Bondingstructure (solids and liquids)theory of the condensed statealkaline earth metalszinc, ZnChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted...
On the one hand, selective analysis of Hg2+ can be achieved through dual-mode fluorescence and colorimetric probes of thymine-modified AuNPs/r-SDs (T-AuNPs/r-SDs) on account of the special bonding of T-Hg2+-T, as verified by density functional theory simulations. Furthermore, the ...
chemical bondinglayered transition metal dichalcogenidesband structures/ A6150L Crystal binding A6160 Crystal structure of specific inorganic compounds A7125T Electronic structure of crystalline semiconductor compounds and insulatorsRecent infrared reflectivity measurements on the transition metal dichalcogenides show...
Natural bond orbital analyses reveal interesting covalent versus ionic B−Au bonding in the C1 B10Au− and D10h B10Au− structures, respectively, providing insight for the design of Dnh MBn molecular wheels. 展开 DOI: 10.1021/jp108668t 被引量: 2 ...
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In the present paper, density functional theory (DFT) and natural bond orbital (NBO) analysis have been employed to calculate electronic structures, M VI N bonding, and redox properties of high-valent metal nitrido derivatives of Keggin-type POMs, [PW 11 O 39 {M VI N}] 4 (M = Ru, ...
Simultaneously, PW11Co was anchored on the surface of APS-3DOM TiO2 via CoN dative bonding. The absorption band of 3DOM PW11Co–APS–TiO2 was broadened. The photocatalytic performance of 3DOM PW11Co–APS–TiO2 was evaluated using the degradation of organic pollutants and the possible proce...