First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules-Reference-Cited by-同舟云学术

First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

Published:2012-09-20 Issue:39 Volume:116 Page:11999-12006
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Sutton Catherine C. R.¹,Franks George V.¹,da Silva Gabriel¹

Affiliation:

1. Department of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria 3010, Australia

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp305876r

Reference38 articles.

1. Thermodynamic cycles and the calculation of pKa

2. Comment on ‘Thermodynamic cycles and the calculation of pKa’ [Chem. Phys. Lett. 367 (2003) 145]

3. Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods

4. Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model

5. Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants

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