FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3203733153> ?p ?o ?g. }

• W3203733153 endingPage "14460" @default.
• W3203733153 startingPage "14444" @default.
• W3203733153 abstract "Quinonoid compounds play central roles as redox-active agents in photosynthesis and respiration and are also promising replacements for inorganic materials currently used in batteries. To design new quinonoid compounds and predict their state of protonation and redox behavior under various conditions, their pKa values must be known. Methods that can predict the pKa values of simple phenols cannot reliably handle complex analogues in which multiple OH groups are present and may form intramolecular hydrogen bonds. We have therefore developed a straightforward method based on a linear relationship between experimental pKa values and calculated differences in energy between quinols and their deprotonated forms. Simple adjustments allow reliable predictions of pKa values when intramolecular hydrogen bonds are present. Our approach has been validated by showing that predicted and experimental values for over 100 quinols and related compounds differ by an average of only 0.3 units. This accuracy makes it possible to select proper pKa values when experimental data vary, predict the acidity of quinols and related compounds before they are made, and determine the sites and orders of deprotonation in complex structures with multiple OH groups." @default.
• W3203733153 created "2021-10-11" @default.
• W3203733153 creator A5007659077 @default.
• W3203733153 creator A5078170622 @default.
• W3203733153 creator A5079440576 @default.
• W3203733153 creator A5088286043 @default.
• W3203733153 date "2021-10-06" @default.
• W3203733153 modified "2023-10-12" @default.
• W3203733153 title "Predicting p<i>K</i>_a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups" @default.
• W3203733153 cites W119932931 @default.
• W3203733153 cites W1530949129 @default.
• W3203733153 cites W1554784061 @default.
• W3203733153 cites W1914357785 @default.
• W3203733153 cites W1947235407 @default.
• W3203733153 cites W1967446390 @default.
• W3203733153 cites W1970298408 @default.
• W3203733153 cites W1972650408 @default.
• W3203733153 cites W1974250993 @default.
• W3203733153 cites W1976757046 @default.
• W3203733153 cites W197777156 @default.
• W3203733153 cites W1979041298 @default.
• W3203733153 cites W1983759918 @default.
• W3203733153 cites W1984328267 @default.
• W3203733153 cites W1988165294 @default.
• W3203733153 cites W1998899894 @default.
• W3203733153 cites W2001242533 @default.
• W3203733153 cites W2001258368 @default.
• W3203733153 cites W2002235042 @default.
• W3203733153 cites W2004076121 @default.
• W3203733153 cites W2008637581 @default.
• W3203733153 cites W2011215428 @default.
• W3203733153 cites W2011810806 @default.
• W3203733153 cites W2022694548 @default.
• W3203733153 cites W2023139079 @default.
• W3203733153 cites W2023580341 @default.
• W3203733153 cites W2024575419 @default.
• W3203733153 cites W2028018239 @default.
• W3203733153 cites W2029961407 @default.
• W3203733153 cites W2033649344 @default.
• W3203733153 cites W2035935880 @default.
• W3203733153 cites W2038083805 @default.
• W3203733153 cites W2038651459 @default.
• W3203733153 cites W2039186342 @default.
• W3203733153 cites W2040459007 @default.
• W3203733153 cites W2047245810 @default.
• W3203733153 cites W2052491952 @default.
• W3203733153 cites W2057069496 @default.
• W3203733153 cites W2057783657 @default.
• W3203733153 cites W2062571983 @default.
• W3203733153 cites W2065867649 @default.
• W3203733153 cites W2066745269 @default.
• W3203733153 cites W2067273959 @default.
• W3203733153 cites W2067612728 @default.
• W3203733153 cites W2074303299 @default.
• W3203733153 cites W2075970098 @default.
• W3203733153 cites W2085141830 @default.
• W3203733153 cites W2086404382 @default.
• W3203733153 cites W2086957099 @default.
• W3203733153 cites W2088417524 @default.
• W3203733153 cites W2089269257 @default.
• W3203733153 cites W2090127354 @default.
• W3203733153 cites W2091720264 @default.
• W3203733153 cites W2094642658 @default.
• W3203733153 cites W2094882463 @default.
• W3203733153 cites W2100901038 @default.
• W3203733153 cites W2108636323 @default.
• W3203733153 cites W2108933830 @default.
• W3203733153 cites W2112581429 @default.
• W3203733153 cites W2114743032 @default.
• W3203733153 cites W2115882777 @default.
• W3203733153 cites W2122190648 @default.
• W3203733153 cites W2143981217 @default.
• W3203733153 cites W2154775028 @default.
• W3203733153 cites W2167794146 @default.
• W3203733153 cites W2169527365 @default.
• W3203733153 cites W2323110965 @default.
• W3203733153 cites W2327110389 @default.
• W3203733153 cites W2330555976 @default.
• W3203733153 cites W2333135319 @default.
• W3203733153 cites W2407656017 @default.
• W3203733153 cites W2509619607 @default.
• W3203733153 cites W2549621674 @default.
• W3203733153 cites W2616798485 @default.
• W3203733153 cites W2618578095 @default.
• W3203733153 cites W2625556701 @default.
• W3203733153 cites W2639728117 @default.
• W3203733153 cites W2752736393 @default.
• W3203733153 cites W2771732379 @default.
• W3203733153 cites W2784327157 @default.
• W3203733153 cites W2784635559 @default.
• W3203733153 cites W2797500032 @default.
• W3203733153 cites W2799792890 @default.
• W3203733153 cites W2801073898 @default.
• W3203733153 cites W2803604343 @default.
• W3203733153 cites W2803641585 @default.
• W3203733153 cites W2895361356 @default.
• W3203733153 cites W2901277947 @default.
• W3203733153 cites W2912293336 @default.

• next