FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079000372> ?p ?o ?g. }

• W2079000372 endingPage "5499" @default.
• W2079000372 startingPage "5492" @default.
• W2079000372 abstract "A molecular dynamics simulation study of the structure and dynamics of aqueous solutions of the squarate oxocarbon dianion (C4O42-) is presented. Analyses of the solute−solvent radial distribution functions and hydrogen (H)-bonding distributions indicate a well-defined hydration shell consisting of approximately 18 water molecules. About 12 of these molecules are tightly H-bonded to the oxocarbon (an average of three molecules per oxygen atom) forming a highly symmetric solute−solvent aggregate, whereas the remaining six water molecules (not bonded to the ion) are more loosely distributed above and below the oxocarbon plane. The mean residence time for molecules that are H-bonded to the solute is estimated to be larger than 20 ps, whereas molecules that are not directly bonded to the ion are frequently exchanged with the bulk and remain within the first solvation shell for times of the order of a few picoseconds. For the dynamics, we find that the translational motions projected along the squarate plane and perpendicular to it are comparable to each other. The rotational diffusion coefficients for the main symmetry axes also indicate that the spinning and tumbling motions of the oxocarbon are roughly isotropic despite the shape of the solute. The squarate is found to perform fast librational motions inside the solvente cage, with a characteristic frequency of approximately 70 cm-1, in close agreement with recent experimental Raman band shape analysis. These results are discussed in the light of the hydration structure." @default.
• W2079000372 created "2016-06-24" @default.
• W2079000372 creator A5025404431 @default.
• W2079000372 creator A5064463760 @default.
• W2079000372 creator A5072069815 @default.
• W2079000372 date "2002-04-30" @default.
• W2079000372 modified "2023-10-05" @default.
• W2079000372 title "Molecular Dynamics Simulations of the Squarate Dianion (C₄O₄^2-) in Aqueous Solution" @default.
• W2079000372 cites W1537481826 @default.
• W2079000372 cites W1973521187 @default.
• W2079000372 cites W1980958035 @default.
• W2079000372 cites W1982359248 @default.
• W2079000372 cites W1982679105 @default.
• W2079000372 cites W2002126376 @default.
• W2079000372 cites W2016473356 @default.
• W2079000372 cites W2026171139 @default.
• W2079000372 cites W2029425353 @default.
• W2079000372 cites W2033302151 @default.
• W2079000372 cites W2034333249 @default.
• W2079000372 cites W2035153529 @default.
• W2079000372 cites W2041388413 @default.
• W2079000372 cites W2047241264 @default.
• W2079000372 cites W2047963013 @default.
• W2079000372 cites W2049475242 @default.
• W2079000372 cites W2049477219 @default.
• W2079000372 cites W2050515203 @default.
• W2079000372 cites W2052737939 @default.
• W2079000372 cites W2059158357 @default.
• W2079000372 cites W2060555839 @default.
• W2079000372 cites W2064618474 @default.
• W2079000372 cites W2068685456 @default.
• W2079000372 cites W2079948268 @default.
• W2079000372 cites W2080339381 @default.
• W2079000372 cites W2086130352 @default.
• W2079000372 cites W2086983252 @default.
• W2079000372 cites W2104503786 @default.
• W2079000372 cites W2109839569 @default.
• W2079000372 cites W2149325766 @default.
• W2079000372 cites W2173542734 @default.
• W2079000372 cites W2314078948 @default.
• W2079000372 cites W2949717509 @default.
• W2079000372 cites W2950011208 @default.
• W2079000372 cites W2950523248 @default.
• W2079000372 doi "https://doi.org/10.1021/jp014038p" @default.
• W2079000372 hasPublicationYear "2002" @default.
• W2079000372 type Work @default.
• W2079000372 sameAs 2079000372 @default.
• W2079000372 citedByCount "14" @default.
• W2079000372 countsByYear W20790003722014 @default.
• W2079000372 countsByYear W20790003722021 @default.
• W2079000372 countsByYear W20790003722023 @default.
• W2079000372 crossrefType "journal-article" @default.
• W2079000372 hasAuthorship W2079000372A5025404431 @default.
• W2079000372 hasAuthorship W2079000372A5064463760 @default.
• W2079000372 hasAuthorship W2079000372A5072069815 @default.
• W2079000372 hasConcept C112887158 @default.
• W2079000372 hasConcept C145148216 @default.
• W2079000372 hasConcept C147597530 @default.
• W2079000372 hasConcept C147789679 @default.
• W2079000372 hasConcept C148093993 @default.
• W2079000372 hasConcept C149823470 @default.
• W2079000372 hasConcept C159467904 @default.
• W2079000372 hasConcept C178790620 @default.
• W2079000372 hasConcept C184651966 @default.
• W2079000372 hasConcept C185592680 @default.
• W2079000372 hasConcept C32909587 @default.
• W2079000372 hasConcept C59593255 @default.
• W2079000372 hasConcept C8010536 @default.
• W2079000372 hasConceptScore W2079000372C112887158 @default.
• W2079000372 hasConceptScore W2079000372C145148216 @default.
• W2079000372 hasConceptScore W2079000372C147597530 @default.
• W2079000372 hasConceptScore W2079000372C147789679 @default.
• W2079000372 hasConceptScore W2079000372C148093993 @default.
• W2079000372 hasConceptScore W2079000372C149823470 @default.
• W2079000372 hasConceptScore W2079000372C159467904 @default.
• W2079000372 hasConceptScore W2079000372C178790620 @default.
• W2079000372 hasConceptScore W2079000372C184651966 @default.
• W2079000372 hasConceptScore W2079000372C185592680 @default.
• W2079000372 hasConceptScore W2079000372C32909587 @default.
• W2079000372 hasConceptScore W2079000372C59593255 @default.
• W2079000372 hasConceptScore W2079000372C8010536 @default.
• W2079000372 hasIssue "21" @default.
• W2079000372 hasLocation W20790003721 @default.
• W2079000372 hasOpenAccess W2079000372 @default.
• W2079000372 hasPrimaryLocation W20790003721 @default.
• W2079000372 hasRelatedWork W1966600919 @default.
• W2079000372 hasRelatedWork W1966988844 @default.
• W2079000372 hasRelatedWork W1971639441 @default.
• W2079000372 hasRelatedWork W2001506343 @default.
• W2079000372 hasRelatedWork W2018234365 @default.
• W2079000372 hasRelatedWork W2054342626 @default.
• W2079000372 hasRelatedWork W2064596479 @default.
• W2079000372 hasRelatedWork W2765990639 @default.
• W2079000372 hasRelatedWork W3000221385 @default.
• W2079000372 hasRelatedWork W3034819964 @default.
• W2079000372 hasVolume "106" @default.
• W2079000372 isParatext "false" @default.
• W2079000372 isRetracted "false" @default.

• next