How to control the acidity of 1,2,3-triazolium ions: A density functional theory study
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An exploratory study for the acidity of 1,2,3-triazolium ions has been carried out by using the density functional theory (DFT). The prototype of 1,2,3-triazolium ion 2a is calculated to have a pKa of 24.0 ± 0.1. Substitution at N (1) or C (4) on the heterocy... ...
