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First Principles Calculations of the pKa Values and Tautomers of Isoguanine and Xanthine

โœ Scribed by Rogstad, Katherine Noyes; Jang, Yun Hee; Sowers, Lawrence C.; Goddard, William A.

Book ID
111885204
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
129 KB
Volume
16
Category
Article
ISSN
0893-228X

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๐Ÿ“œ SIMILAR VOLUMES

First pKa values of some acid-base indic
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An attempt was made to estimate the first pKa values of bromocresol green, bromocresol purple, bromophenol blue, cresol red, and phenol red using a method similar to that of Reilley and Sawyer. Values of -0.75 (-2.13 on the Hammett acidity scale) for bromocresol purple, +1.05 for cresol red, and +1.

A reliable and efficient first principle
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โœ Shuming Zhang ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 523 KB

A popular method for predicting pK a values for organic molecules in aqueous solution is to establish empirical linear least-squares fits between calculated deprotonation energies and known experimental pK a values. In virtually all such calculations, the empirically observed slope of the pK a vs. D