From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2090-2
Abstract: Contrary to the chiral inversion known in amines (R3N with R being an alkyl group), the stereoinversion in corresponding aminium salts (R3NH+, the protonated amine) is highly unlikely because of a high reaction barrier. A… read more here.
Keywords: inversion; stereoinversion; water molecule; aminium ... See more keywords
The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.09.038
Abstract: Abstract Using density functional theory (DFT) calculation, we investigate the configuration, stability and electronic properties of fresh cleaved (010) goethite surface (Pnma) and this surface exposed to water monolayer at low, medium and high coverage.… read more here.
Keywords: dft; water; surface; water molecule ... See more keywords
The adsorption of a single water molecule on low-index C3S surfaces: A DFT approach
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.12.063
Abstract: Abstract The adsorption of water molecules on tricalcium silicate (C3S), which influences the initial hydration of C3S, is still unclear at the atomistic level. In the present paper, density functional theory is employed to depict… read more here.
Keywords: c3s surfaces; water molecule; adsorption; c3s ... See more keywords
The influence of water molecules on NdCl3·3C3H8O in the properties: A DFT study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.04.055
Abstract: Abstract The catalytic activity of NdCl3-ROH-AlR3 is closely related to the amount of water in NdCl3. Usually NdCl3·6H2O has been dehydrated step by step to NdCl3·2H2O, however, the further dehydration process will be very difficult.… read more here.
Keywords: addition; water; bond; ndcl3 3c3h8o ... See more keywords
A Buried Water Molecule Influences Reactivity in α-Amylase on a Subnanosecond Time Scale
Sign Up to like & getrecommendations! Published in 2018 at "ACS Catalysis"
DOI: 10.1021/acscatal.7b04400
Abstract: The subset of catalytically competent conformations can be significantly small in comparison with the full conformational landscape of enzyme–substrate complexes. In some enzymes, the probability of finding a reactive conformation can account for up to… read more here.
Keywords: water molecule; buried water; influences reactivity; molecule influences ... See more keywords
Crystalline Supramolecular Gyroscope with a Water Molecule as an Ultrasmall Polar Rotator Modulated by Charge-Assisted Hydrogen Bonds.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b02981
Abstract: A new strategy for the construction of crystalline molecular rotors is presented. The combination of a conformation-modifiable macrocyclic host and two cooperative guests affords one supramolecular gyroscope-like compound, (t-BuNH3)(18-crown-6)[ZnCl3(H2O)], in which the coordinated water molecule… read more here.
Keywords: polar rotator; water; supramolecular gyroscope; ultrasmall polar ... See more keywords
The origins of binding specificity of a lanthanide ion binding peptide
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Reports"
DOI: 10.1038/s41598-020-76527-y
Abstract: Lanthanide ions (Ln3+) show similar physicochemical properties in aqueous solutions, wherein they exist as + 3 cations and exhibit ionic radii differences of less than 0.26 Å. A flexible linear peptide lanthanide binding tag (LBT), which recognizes… read more here.
Keywords: peptide; ln3; affinity; binding specificity ... See more keywords
Hydrogen release from a single water molecule on Vn+ (3 ≤ n ≤ 30)
Sign Up to like & getrecommendations! Published in 2020 at "Communications Chemistry"
DOI: 10.1038/s42004-020-00396-9
Abstract: Water and its interactions with metals are closely bound up with human life, and the reactivity of metal clusters with water is of fundamental importance for the understanding of hydrogen generation. Here a prominent hydrogen… read more here.
Keywords: hydrogen release; hydrogen; water; water molecule ... See more keywords
Controlling water exchange rates in potential Mn2+-based MRI agents derived from NO2A2.
Sign Up to like & getrecommendations! Published in 2019 at "Dalton transactions"
DOI: 10.1039/c9dt00211a
Abstract: We report a series of pentadentate ligands based on a 1,4,7-triazacyclononane-1,4-diacetic acid (H2NO2A) containing different substituents attached to the third nitrogen atom of the macrocyclic unit. Detailed 1H Nuclear Magnetic Relaxation Dispersion (NMRD) characterisation of… read more here.
Keywords: mn2; water; water exchange; water molecule ... See more keywords
VCD spectroscopy reveals that a water molecule determines the conformation of azithromycin in solution.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical communications"
DOI: 10.1039/d1cc00932j
Abstract: We report the IR and VCD spectra of azithromycin, a macrolide antibiotic with a total of 18 stereogenic centers. The computational analysis of the spectra reveals that a single water molecule has to be considered… read more here.
Keywords: water molecule; conformation; vcd spectroscopy; spectroscopy ... See more keywords
Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24065359
Abstract: Cholic acid is a trihydroxy bile acid with a nice peculiarity: the average distance between the oxygen atoms (O7 and O12) of the hydroxy groups located at C7 and C12 carbon atoms is 4.5 Å,… read more here.
Keywords: water; cholic acid; hydrogen; water molecule ... See more keywords