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Volume 2 (2014)
Author = Reza Behjatmanesh
Number of Articles: 1
pKa predictions of some aniline derivatives by ab initio calculations
Volume 2, Issue 2, pp. 82-163, Serial No. 3 , April 2014, , Pages 147-156
Abstract
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are ... Read More)