IEF-PCM Calculations of Absolute pKa for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solutions-Reference-Cited by-同舟云学术

IEF-PCM Calculations of Absolute pKa for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solutions

Published:2009-05-04 Issue:21 Volume:113 Page:6206-6212
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Trummal Aleksander¹,Rummel Alar¹,Lippmaa Endel¹,Burk Peeter¹,Koppel Ilmar A.¹

Affiliation:

1. National Institute of Chemical Physics and Biophysics, 10 Rävala Boulevard, Tallinn 10143, Estonia, and Institute of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp900750u

Reference44 articles.

1. Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities

2. Quantum Mechanical Continuum Solvation Models

3. Theoretical Study of Dimethyl Sulfoxide−Anion Clusters

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

5. Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

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