FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2083709670> ?p ?o ?g. }

• W2083709670 endingPage "16772" @default.
• W2083709670 startingPage "16772" @default.
• W2083709670 abstract "The determination of the solvation shell of Hg(II)-containing molecules and especially the interaction between Hg(II) and water molecules is the first requirement to understand the transmembrane passage of Hg into the cell. We report a systematic DFT study by stepwise solvation of HgCl2 including up to 24 water molecules. In order to include pH and salinity effects, the solvation patterns of HgClOH, Hg(OH)2 and HgCl3− were also studied using 24 water molecules. In all cases the hydrogen bond network is crucial to allow orbital-driven interactions between Hg(II) and the water molecules. DFT Born–Oppenheimer molecular dynamics simulations starting from the stable HgCl2–(H2O)24 structure revealed that an HgCl2–(H2O)3 trigonal bipyramid effective solute appears and then the remaining 21 water molecules build a complete first solvation shell, in the form of a water-clathrate. In the HgCl2, HgClOH, Hg(OH)2–(H2O)24 optimized structures Hg also directly interacts with 3 water molecules from an orbital point of view (three Hg–O donor–acceptor type bonds). All the other interactions are through hydrogen bonding. The cluster-derived solvation energies of HgCl2, HgClOH and Hg(OH)2 are estimated to be −34.4, −40.1 and −47.2 kcal mol−1, respectively." @default.
• W2083709670 created "2016-06-24" @default.
• W2083709670 creator A5025895082 @default.
• W2083709670 creator A5029556364 @default.
• W2083709670 creator A5034759446 @default.
• W2083709670 creator A5070736764 @default.
• W2083709670 creator A5071621270 @default.
• W2083709670 creator A5086637541 @default.
• W2083709670 date "2011-01-01" @default.
• W2083709670 modified "2023-10-17" @default.
• W2083709670 title "Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach" @default.
• W2083709670 cites W1548418097 @default.
• W2083709670 cites W1681322973 @default.
• W2083709670 cites W1869278765 @default.
• W2083709670 cites W1964837435 @default.
• W2083709670 cites W1976860879 @default.
• W2083709670 cites W1981657354 @default.
• W2083709670 cites W1982356449 @default.
• W2083709670 cites W1987969549 @default.
• W2083709670 cites W1991794210 @default.
• W2083709670 cites W1994238140 @default.
• W2083709670 cites W2017196167 @default.
• W2083709670 cites W2020084491 @default.
• W2083709670 cites W2028095817 @default.
• W2083709670 cites W2034375018 @default.
• W2083709670 cites W2038767330 @default.
• W2083709670 cites W2042816372 @default.
• W2083709670 cites W2043272855 @default.
• W2083709670 cites W2043327592 @default.
• W2083709670 cites W2046412723 @default.
• W2083709670 cites W2049079467 @default.
• W2083709670 cites W2062065930 @default.
• W2083709670 cites W2069092874 @default.
• W2083709670 cites W2070745498 @default.
• W2083709670 cites W2073828634 @default.
• W2083709670 cites W2082056100 @default.
• W2083709670 cites W2085208192 @default.
• W2083709670 cites W2091569784 @default.
• W2083709670 cites W2123257037 @default.
• W2083709670 cites W2130725580 @default.
• W2083709670 cites W2163364223 @default.
• W2083709670 cites W2169498822 @default.
• W2083709670 cites W2170458135 @default.
• W2083709670 cites W2323178299 @default.
• W2083709670 cites W2327010600 @default.
• W2083709670 doi "https://doi.org/10.1039/c1cp22154j" @default.
• W2083709670 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21860852" @default.
• W2083709670 hasPublicationYear "2011" @default.
• W2083709670 type Work @default.
• W2083709670 sameAs 2083709670 @default.
• W2083709670 citedByCount "29" @default.
• W2083709670 countsByYear W20837096702012 @default.
• W2083709670 countsByYear W20837096702013 @default.
• W2083709670 countsByYear W20837096702014 @default.
• W2083709670 countsByYear W20837096702015 @default.
• W2083709670 countsByYear W20837096702018 @default.
• W2083709670 countsByYear W20837096702019 @default.
• W2083709670 countsByYear W20837096702020 @default.
• W2083709670 countsByYear W20837096702021 @default.
• W2083709670 countsByYear W20837096702022 @default.
• W2083709670 countsByYear W20837096702023 @default.
• W2083709670 crossrefType "journal-article" @default.
• W2083709670 hasAuthorship W2083709670A5025895082 @default.
• W2083709670 hasAuthorship W2083709670A5029556364 @default.
• W2083709670 hasAuthorship W2083709670A5034759446 @default.
• W2083709670 hasAuthorship W2083709670A5070736764 @default.
• W2083709670 hasAuthorship W2083709670A5071621270 @default.
• W2083709670 hasAuthorship W2083709670A5086637541 @default.
• W2083709670 hasConcept C112887158 @default.
• W2083709670 hasConcept C121332964 @default.
• W2083709670 hasConcept C147597530 @default.
• W2083709670 hasConcept C147789679 @default.
• W2083709670 hasConcept C148093993 @default.
• W2083709670 hasConcept C149823470 @default.
• W2083709670 hasConcept C152365726 @default.
• W2083709670 hasConcept C178790620 @default.
• W2083709670 hasConcept C185592680 @default.
• W2083709670 hasConcept C26873012 @default.
• W2083709670 hasConcept C2779892579 @default.
• W2083709670 hasConcept C32909587 @default.
• W2083709670 hasConcept C64147673 @default.
• W2083709670 hasConcept C8010536 @default.
• W2083709670 hasConceptScore W2083709670C112887158 @default.
• W2083709670 hasConceptScore W2083709670C121332964 @default.
• W2083709670 hasConceptScore W2083709670C147597530 @default.
• W2083709670 hasConceptScore W2083709670C147789679 @default.
• W2083709670 hasConceptScore W2083709670C148093993 @default.
• W2083709670 hasConceptScore W2083709670C149823470 @default.
• W2083709670 hasConceptScore W2083709670C152365726 @default.
• W2083709670 hasConceptScore W2083709670C178790620 @default.
• W2083709670 hasConceptScore W2083709670C185592680 @default.
• W2083709670 hasConceptScore W2083709670C26873012 @default.
• W2083709670 hasConceptScore W2083709670C2779892579 @default.
• W2083709670 hasConceptScore W2083709670C32909587 @default.
• W2083709670 hasConceptScore W2083709670C64147673 @default.
• W2083709670 hasConceptScore W2083709670C8010536 @default.
• W2083709670 hasIssue "37" @default.
• W2083709670 hasLocation W20837096701 @default.

• next