Article ID Journal Published Year Pages File Type
5394327 Computational and Theoretical Chemistry 2012 5 Pages PDF
Abstract
► A good correlation exists between literature relative pKa values and calculated pKa values. ► The average error was found to be less than 1.2 pKa unit. ► According to the NRT results, O-H bond in all studied compounds have an electrovalency character.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical descriptors response to the calculations of the relative pKa values of some boronic acids in aqueous solution: A DFT study
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