Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene
The data are supplemental materials for the article entitled "Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al. The data contains: - Atomistic configurations of the formed PAH ...
Impact of a treatment by plasma polymerization on the filtration performances of commercial membranes for the decontamination of solution containing metal ions.
In this project, a commercial membrane exhibiting low performances of heavy metal removal has been modified by plasma grafting of poly(allylamine). This treatment allows modifying the structural and physicochemical properties of the membrane surface and thus increasing separation performances, while ...
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is ...
Control of Structures and Emission Properties of (CuI)n 2-Methyldithiane Coordination Polymers
A structurally unique and strongly luminescent nonporous 3D coordination polymer (CP) [Cu8I8(methyldithiane)4]n, CP3, has been prepared in a quasi-anticipated manner from 2-methyl-1,3-dithiane, L1, and CuI. This CP incorporates an unprecedented Cu8I8 cluster built upon two side-fused open cubanes. ...
A Fused Poly(truncated rhombic dodecahedron)-Containing 3D Coordination Polymer: A Multifunctional Material with Exceptional Properties
The design of new and inexpensive metal-containing functional materials is of great interest. Herein is reported a unique thermochromic near-IR emitting coordination polymer, 3D-[Cu8I8(L1)2]n, CP2, which is formed when ArS(CH2)4SAr (L1, Ar = 4-C6H4OMe) reacts with 2 equiv of CuI in EtCN. In MeCN, ...
Crystal structure of the two-dimensional coordination polymer poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]
The polymeric title compound, [Cu2Br2(C4H8S)2]n, CP1, represents an example of a two-dimensional coordination polymer resulting from reaction of CuBr with tetrahydrothiophene (THT) in MeCN solution. The two-dimensional layers consist of two different types of rhomboid-shaped dinuclear ...
Crystal structure of dicarbonyl[μ2-methylenebis(diphenylphosphane)-κ2P:P′][μ2-2-(2,4,5-trimethylphenyl)-3-...
The title compound, [FePt(C12H12O)(C18H15P)(C25H22P2)(CO)2]·2C7H8·CH2Cl2 or [(OC)2Fe(μ-dppm)(μ-C(=O)C(2,4,5-C6H2Me3)=CH)Pt(PPh3)], represents an example of a diphosphane-bridged heterobimetallic dimetallacyclopentenone complex resulting from a bimetallic activation of 1-ethynyl-2,4,5-trimethylbe ...
Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol
The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized dithioether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This dithioacetal 1 crystallizes in the orthorhombic space group Pbca. The phenyl ...
Crystal structures of 9-[bis(benzylsulfanyl)methyl]anthracene and of cyclo-dodecakis(μ2-phenylmethanethiolato-κ2S:S)hexapalladium(6 Pd—Pd)–anthracene-9,10-dione (1/1)
The first title compound, C29H24S2, L1, represents an example of an anthracene-based functionalized dithioether, which may be useful as a potential chelating or terminal ligand for coordination chemistry. This dithioacetal L1 crystallizes in the monoclinic space group P21/c. The phenyl rings of ...
Crystal structure of the coordination polymer catena-poly[[[(acetonitrile-κN)copper(I)]-μ3-1,3-dithiolane -κ3S:S:S'] hexafluoridophosphate]
The polymeric title compound, [Cu2(C2H3N)2(C3H6S2)2](PF6)2, represents an example of a one-dimensional coordination polymer resulting from the reaction of [Cu(MeCN)4][PF6] with 1,3-dithiolane. The cationic one-dimensional ribbon consists of two copper(I) centers each ligated by one acetonitrile ...
Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer
A new coordination polymer (CP) defined as [Cu2Cl2(EtS(CH2)4SEt)4]n (CP2) was prepared by reacting EtS(CH2)4SEt with CuCl in acetonitrile in a 1 : 2 stoichiometric ratio. The X-ray structure reveals formation of non-porous 3D material composed of parallel 2D-[Cu2Cl2S2]n layers of Cl-bridged ...
Adsorption of methanol on ice
Data of the Adsorption Isotherm of Methanol on Crystalline (Ih) Ice at 200 K, as Obtained from Grand Canonical Monte Carlo Simulations.
World influence of infectious diseases from Wikipedia network analysis
We consider the network of 5416537 articles of English Wikipedia of 2017. Using the recent reduced Google matrix (REGOMAX) method we construct the reduced network of 230 articles (nodes) of infectious diseases and 195 articles of world countries. This method generates the reduced directed network ...
Bis{(4-methylthio)phenylthio}methane as assembling ligand for the construction of Cu(I) and Hg(II) coordination polymers. Crystal structures and topological (AIM) analysis of the bonding
The novel 1D coordination polymer (CP) [{Cu(μ2-Br)2Cu}(μ-L2)2] CP2 has been obtained by reaction of the tetrakisthioether p-MeSC6H4SCH2SC6H4SMe-p (L2) with CuBr in a 1:2 metal-to ligand ratio. In contrast to the previously described CP [{Cu(μ2-Br)2Cu}(μ-L1)2] CP1 obtained by reaction of the ...
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