Twitxy Saved

MarcusKorb

@KorbMarcus

166 Following 180 Followers 134 Posts

Latest posts 5

MarcusKorb @KorbMarcus
Ever wondered why your aromatic compound did not get deprotonated in the position you calculated, or your ferrocene could not be lithiated???

Here is the answer: a revised model for accurately calculating pKa values!
pubs.acs.org/doi/abs/10.102…
pubs.acs.org Computational Determination of pKa Values for Weak C–H Acids/Lithiated Species Abstract. The accurate computational prediction of pKa values for weak C–H acids, particularly in the context of lithiation reactions, remains a challenge