FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3174073350> ?p ?o ?g. }

• W3174073350 endingPage "121957" @default.
• W3174073350 startingPage "121957" @default.
• W3174073350 abstract "To accurate know the acidity of a dihydrogen molecule coordinated to a transition metal ion in water medium is an issue of interest in many areas, from electrochemistry to enzymes and catalysis. However, experimental determination of this magnitude is challenging, and very few values have been reported. In this article we describe a computational protocol, based on DFT calculations and employing a discrete-continuum solvent representation, to estimate pKawater of transition metal dihydrogen complexes. In this approach the number of solvent molecules explicitly included in the calculations is determined by the convergence with the solvation Gibbs energy of the proton in the solvent. The approach has been initially validated with experimental data in tetrahydrofuran (THF) solvent. Using (THF)3 clusters a mean absolute deviation from experiments of only 1.4 pKa unit is achieved. In water the convergence is reached with (H2O)10 clusters. Using them in a discrete-continuum model, the pKawater of twelve dihydrogen complexes experimentally characterized in water have been computed. pKawater values span a wide range, from 23 to -4, illustrating how coordination to a transition metal modifies the dihydrogen acidity. Decomposition of the ∆G of the acid-base equilibrium in two contributions, one intrinsic to the complex and another one accounting for solvent effects enables a deeper analysis of the dihydrogen acidities." @default.
• W3174073350 created "2021-07-05" @default.
• W3174073350 creator A5064282683 @default.
• W3174073350 creator A5078141702 @default.
• W3174073350 date "2021-09-01" @default.
• W3174073350 modified "2023-10-18" @default.
• W3174073350 title "How acid can become a dihydrogen complex in water? A DFT study" @default.
• W3174073350 cites W120961229 @default.
• W3174073350 cites W1488022185 @default.
• W3174073350 cites W1901964961 @default.
• W3174073350 cites W1963862388 @default.
• W3174073350 cites W1964837435 @default.
• W3174073350 cites W1970769674 @default.
• W3174073350 cites W1971275758 @default.
• W3174073350 cites W1972455920 @default.
• W3174073350 cites W1974535808 @default.
• W3174073350 cites W1974560051 @default.
• W3174073350 cites W1974716209 @default.
• W3174073350 cites W1975708211 @default.
• W3174073350 cites W1978338048 @default.
• W3174073350 cites W1986558015 @default.
• W3174073350 cites W1989102095 @default.
• W3174073350 cites W1989925220 @default.
• W3174073350 cites W1999132213 @default.
• W3174073350 cites W1999248820 @default.
• W3174073350 cites W1999268523 @default.
• W3174073350 cites W2001035337 @default.
• W3174073350 cites W2001258368 @default.
• W3174073350 cites W2002111307 @default.
• W3174073350 cites W2006668202 @default.
• W3174073350 cites W2008003839 @default.
• W3174073350 cites W2010728306 @default.
• W3174073350 cites W2011215428 @default.
• W3174073350 cites W2015723183 @default.
• W3174073350 cites W2017839657 @default.
• W3174073350 cites W2017924938 @default.
• W3174073350 cites W2018107150 @default.
• W3174073350 cites W2023010107 @default.
• W3174073350 cites W2023169806 @default.
• W3174073350 cites W2029225284 @default.
• W3174073350 cites W2030502495 @default.
• W3174073350 cites W2033990154 @default.
• W3174073350 cites W2036431015 @default.
• W3174073350 cites W2037360916 @default.
• W3174073350 cites W2037820761 @default.
• W3174073350 cites W2038071113 @default.
• W3174073350 cites W2041801832 @default.
• W3174073350 cites W2045411127 @default.
• W3174073350 cites W2046412723 @default.
• W3174073350 cites W2050081942 @default.
• W3174073350 cites W2052491952 @default.
• W3174073350 cites W2054141955 @default.
• W3174073350 cites W2054730070 @default.
• W3174073350 cites W2057358811 @default.
• W3174073350 cites W2061395895 @default.
• W3174073350 cites W2063208342 @default.
• W3174073350 cites W2063486647 @default.
• W3174073350 cites W2068453999 @default.
• W3174073350 cites W2071946958 @default.
• W3174073350 cites W2075738270 @default.
• W3174073350 cites W2078301413 @default.
• W3174073350 cites W2085336624 @default.
• W3174073350 cites W2087118928 @default.
• W3174073350 cites W2088658473 @default.
• W3174073350 cites W2090445863 @default.
• W3174073350 cites W2090589056 @default.
• W3174073350 cites W2094642658 @default.
• W3174073350 cites W2095948981 @default.
• W3174073350 cites W2101412965 @default.
• W3174073350 cites W2102590404 @default.
• W3174073350 cites W2108933830 @default.
• W3174073350 cites W2124923230 @default.
• W3174073350 cites W2125364726 @default.
• W3174073350 cites W2135974653 @default.
• W3174073350 cites W2136708804 @default.
• W3174073350 cites W2139879906 @default.
• W3174073350 cites W2141031397 @default.
• W3174073350 cites W2142259029 @default.
• W3174073350 cites W2148911913 @default.
• W3174073350 cites W2149145282 @default.
• W3174073350 cites W2150697053 @default.
• W3174073350 cites W2155273994 @default.
• W3174073350 cites W2158393027 @default.
• W3174073350 cites W2164318957 @default.
• W3174073350 cites W2165641155 @default.
• W3174073350 cites W2294512153 @default.
• W3174073350 cites W2316490965 @default.
• W3174073350 cites W2318255647 @default.
• W3174073350 cites W2319535302 @default.
• W3174073350 cites W2319898429 @default.
• W3174073350 cites W2321953355 @default.
• W3174073350 cites W2324071273 @default.
• W3174073350 cites W2325284186 @default.
• W3174073350 cites W2327982704 @default.
• W3174073350 cites W2345354405 @default.
• W3174073350 cites W2520648788 @default.
• W3174073350 cites W2787038922 @default.
• W3174073350 cites W2898945710 @default.

• next