Prediction of the pKa Values of Amines Using ab Initio Methods and Free-Energy Perturbations
Author:
Affiliation:
1. Department of Chemical Engineering, Norwegian University of Science and Technology, N-7491 Trondheim, Norway
Publisher
American Chemical Society (ACS)
Subject
Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ie020808n
Reference25 articles.
1. Ab initio study on the 1:2 reaction of CO2 with dimethylamine
2. ON THE KINETICS BETWEEN CO2AND ALKANOLAMINES BOTH IN AQUEOUS AND NON-AQUEOUS SOLUTIONS. AN OVERVIEW
3. Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
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