[Cu(H2O)n]2+ (n = 1–6) complexes in solution phase: a DFT hierarchical study
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2056-4
Abstract: For the theoretical modeling of energy profiles of Cu2+ reactions with biological ligands, it is indispensable to know the structure of its solvation sphere. Not withstanding the experimental and theoretical studies on this topic, nature… read more here.
Keywords: phase; h2o h2o; water; chemistry ... See more keywords
DFT study of the interactions of H2O, O2 and H2O + O2 with TiO2 (1 0 1) surface
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.05.002
Abstract: Abstract The interactions of H2O, O2 and H2O + O2 with TiO2 (1 0 1) surface was studied using density functional theory (DFT). The adsorption energy of H2O + O2 on the TiO2 surface is the largest, followed by O2, and… read more here.
Keywords: molecule; h2o h2o; tio2 surface; surface ... See more keywords
Transformation of Uranyl Peroxide Studtite, [(UO2)(O2)(H2O)2](H2O)2, to Soluble Nanoscale Cage Clusters.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b00230
Abstract: The dissolution behavior of uranyl peroxide studtite, [(UO2)(O2)(H2O)2](H2O)2, was examined under a wide range of alkaline aqueous environments with and without the addition of hydrogen peroxide. In the absence of added H2O2, studtite dissolved in… read more here.
Keywords: h2o h2o; studtite uo2; uranyl peroxide; h2o ... See more keywords
The influence of coordination modes and active sites of a 5-(triazol-1-yl) nicotinic ligand on the assembly of diverse MOFs.
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DOI: 10.1039/c7dt01523b
Abstract: Six new complexes based on 5-(triazol-1-yl)nicotinic acid (HL), namely [Cu2(L)3(H2O)(OH)]n (1), [Co(L)2(H2O)2]n (2), [Mn(L)2(H2O)2]n (3), {[Co(L)(H2O)0.5(DMF)0.5(NO3)0.5]·(Cl)0.5·DMF·2H2O}n (4), {[Cu(L)(O)0.5]·CH3OH·2.5H2O}n (5) and {[Co2(L)4(H2O)]·2DMA·2H2O}n (6), were synthesized under hydro(solvo)thermal conditions. The L- ligand in 1-6 reveals various coordination… read more here.
Keywords: h2o h2o; triazol nicotinic; coordination modes; h2o ... See more keywords
State of Rh(III) in Hydrofluoric Acid Solutions
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DOI: 10.1134/s003602361802002x
Abstract: A simple method is developed for synthesizing [Rh(H2O)6]F3. 3H2O with a yield of 80–90%. 19F, 103Rh, and 17О NMR spectroscopic studies show that the following three processes simultaneously run in the Rh(III)–HF/K–H2O system via parallel… read more here.
Keywords: iii hydrofluoric; acid solutions; h2o h2o; h2o ... See more keywords
Redefinition of the formula for aldermanite, [Mg(H2O)6][Na(H2O)2Al3(PO4)2(OH,F)6]⋅H2O, and its crystal structure
Sign Up to like & getrecommendations! Published in 2021 at "Mineralogical Magazine"
DOI: 10.1180/mgm.2021.36
Abstract: Abstract Aldermanite from Tom's quarry in the Kapunda–Angaston area of the Mount Lofty Ranges, South Australia has been characterised by electron microprobe analyses and single-crystal structure analysis. The empirical formula is Na0.72K0.13Ca0.06Mg1.15Al2.92(PO4)2.05[(OH)2.92F2.96]Σ5.88⋅8.91H2O, based on 23… read more here.
Keywords: crystal structure; h2o h2o; po4; formula ... See more keywords