FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3217518335> ?p ?o ?g. }

• W3217518335 endingPage "13266" @default.
• W3217518335 startingPage "13255" @default.
• W3217518335 abstract "The 1H NMR chemical shift of water exhibits non-monotonic dependence on the composition of an aqueous mixture of 1-butyl-3-methylimidazolium chloride, [C4mim][Cl], ionic liquid (IL). A clear minimum is observed for the 1H NMR chemical shift at a molar fraction of the IL of 0.34. To scrutinize the molecular mechanism behind this phenomenon, extensive classical molecular dynamics simulations of [C4mim][Cl] IL and its mixtures with water were carried out. A combined quantum mechanics/molecular mechanics approach based on the density functional theory was applied to predict the NMR chemical shifts. The proliferation of strongly hydrogen-bonded complexes between chloride anions and water molecules is found to be the reason behind the increasing 1H NMR chemical shift of water when its molar fraction in the mixture is low and decreasing. The model shows that the chemical shift of water molecules that are trapped in the IL matrix without direct hydrogen bonding to the anions is considerably smaller than the 1H NMR chemical shift predicted for the neat water. The structural features of neat IL and its mixtures with water have also been analyzed in relation to their NMR properties. The 1H NMR spectrum of neat [C4mim][Cl] was predicted and found to be in very reasonable agreement with the experimental data. Finally, the experimentally observed strong dependence of the chemical shift of the proton at position 2 in the imidazolium ring on the composition of the mixture was rationalized." @default.
• W3217518335 created "2021-12-06" @default.
• W3217518335 creator A5019849798 @default.
• W3217518335 creator A5022748451 @default.
• W3217518335 creator A5042592631 @default.
• W3217518335 creator A5047380981 @default.
• W3217518335 creator A5067866532 @default.
• W3217518335 creator A5075724649 @default.
• W3217518335 creator A5084792214 @default.
• W3217518335 creator A5090158716 @default.
• W3217518335 date "2021-11-22" @default.
• W3217518335 modified "2023-10-17" @default.
• W3217518335 title "Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a ¹H NMR Experimental and QM/MD Study" @default.
• W3217518335 cites W1278098609 @default.
• W3217518335 cites W1508697289 @default.
• W3217518335 cites W1964172351 @default.
• W3217518335 cites W1974383193 @default.
• W3217518335 cites W1976161355 @default.
• W3217518335 cites W1976828803 @default.
• W3217518335 cites W1984346899 @default.
• W3217518335 cites W1988091937 @default.
• W3217518335 cites W1997020638 @default.
• W3217518335 cites W1998957046 @default.
• W3217518335 cites W1999168021 @default.
• W3217518335 cites W2003949305 @default.
• W3217518335 cites W2004359286 @default.
• W3217518335 cites W2006070749 @default.
• W3217518335 cites W2007313331 @default.
• W3217518335 cites W2007590928 @default.
• W3217518335 cites W2008423326 @default.
• W3217518335 cites W2015472627 @default.
• W3217518335 cites W2015688756 @default.
• W3217518335 cites W2018503782 @default.
• W3217518335 cites W2021610921 @default.
• W3217518335 cites W2024091821 @default.
• W3217518335 cites W2024726841 @default.
• W3217518335 cites W2026208456 @default.
• W3217518335 cites W2026991835 @default.
• W3217518335 cites W2036254835 @default.
• W3217518335 cites W2042295541 @default.
• W3217518335 cites W2053010217 @default.
• W3217518335 cites W2060895928 @default.
• W3217518335 cites W2063313078 @default.
• W3217518335 cites W2076168364 @default.
• W3217518335 cites W2082110869 @default.
• W3217518335 cites W2084619794 @default.
• W3217518335 cites W2085915835 @default.
• W3217518335 cites W2094559461 @default.
• W3217518335 cites W2094743511 @default.
• W3217518335 cites W2101826402 @default.
• W3217518335 cites W2106140689 @default.
• W3217518335 cites W2118933850 @default.
• W3217518335 cites W2122577239 @default.
• W3217518335 cites W2127108877 @default.
• W3217518335 cites W2132671748 @default.
• W3217518335 cites W2164265823 @default.
• W3217518335 cites W2266603956 @default.
• W3217518335 cites W2298269886 @default.
• W3217518335 cites W2315018547 @default.
• W3217518335 cites W2319973098 @default.
• W3217518335 cites W2326773419 @default.
• W3217518335 cites W2328971231 @default.
• W3217518335 cites W2333685738 @default.
• W3217518335 cites W2465656159 @default.
• W3217518335 cites W2510164568 @default.
• W3217518335 cites W2519855913 @default.
• W3217518335 cites W2663594364 @default.
• W3217518335 cites W2789872420 @default.
• W3217518335 cites W2790567404 @default.
• W3217518335 cites W2887512340 @default.
• W3217518335 cites W2896578268 @default.
• W3217518335 cites W2952827562 @default.
• W3217518335 cites W2953274667 @default.
• W3217518335 cites W2980273474 @default.
• W3217518335 cites W3000694707 @default.
• W3217518335 cites W3004465863 @default.
• W3217518335 cites W3015435206 @default.
• W3217518335 cites W3021577685 @default.
• W3217518335 cites W3022773343 @default.
• W3217518335 cites W3045485212 @default.
• W3217518335 cites W3099707058 @default.
• W3217518335 cites W3113339371 @default.
• W3217518335 cites W343086395 @default.
• W3217518335 cites W4237741095 @default.
• W3217518335 cites W49661056 @default.
• W3217518335 doi "https://doi.org/10.1021/acs.jpcb.1c08215" @default.
• W3217518335 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34806880" @default.
• W3217518335 hasPublicationYear "2021" @default.
• W3217518335 type Work @default.
• W3217518335 sameAs 3217518335 @default.
• W3217518335 citedByCount "7" @default.
• W3217518335 countsByYear W32175183352022 @default.
• W3217518335 countsByYear W32175183352023 @default.
• W3217518335 crossrefType "journal-article" @default.
• W3217518335 hasAuthorship W3217518335A5019849798 @default.
• W3217518335 hasAuthorship W3217518335A5022748451 @default.
• W3217518335 hasAuthorship W3217518335A5042592631 @default.
• W3217518335 hasAuthorship W3217518335A5047380981 @default.

• next