First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale-Reference-Cited by-同舟云学术

First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale

Published:2003-10-14 Issue:44 Volume:107 Page:9380-9386
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Klamt Andreas¹,Eckert Frank¹,Diedenhofen Michael¹,Beck Michael E.²

Affiliation:

1. COSMOlogic GmbH&COKG, Burscheider Str. 515, 51381 Leverkusen, Germany

2. Bayer Cropscience, BCS-R-SCLA, Alfred-Nobel-Str. 50, 40789 Monheim, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp034688o

Reference97 articles.

1. Bell, R. P.The Proton in Chemistry; Chapman and Hall: London, 1973.

2. Evaluation of accurate gas-phase acidities

3. Assigning absolute values to proton affinities: a differentiation between competing scales

4. An evaluation of the performance of density functional theory, MP2, MP4, F4, G2(MP2) and G2 procedures in predicting gas-phase proton affinities

5. A Comparison of Model Chemistries

Cited by 268 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. QSPR prediction of the acidities of carboxylic acids and phenols with different approaches;Molecular Physics;2024-09-05

2. Evaluation of the pK's of Quinazoline derivatives : Usage of quantum mechanical based descriptors;Journal of Molecular Structure;2024-05

3. Determination of Amino Acids’ pK_a: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals;The Journal of Physical Chemistry B;2024-02-12

4. Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson–Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges;Physical Chemistry Chemical Physics;2024

5. Some “Special” Topics: (8.1) Solvation, (8.2) Singlet Diradicals, and (8.3) a Note on Heavy Atoms and Transition Metals;Computational Chemistry;2024