Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as log KH(n), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used-Reference-Cited by-同舟云学术

Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as log KH(n), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used

Published:2010-01-11 Issue:4 Volume:114 Page:1868-1878
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Govender Krishna K.¹,Cukrowski Ignacy¹

Affiliation:

1. Department of Chemistry, Faculty of Natural Sciences, University of Pretoria, Lynnwood Road, Hillcrest, Pretoria 0002, South Africa

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9092964

Reference84 articles.

1. Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids

2. Fast and Reliable Theoretical Determination of pKa* for Photoacids

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5. Density functional theory response to the calculations of pKa values of some carboxylic acids in aqueous solution

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