Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy-Reference-Cited by-同舟云学术

Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy

Published:2016-09-13 Issue:9 Volume:56 Page:1714-1724
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Galano Annia,Pérez-González Adriana,Castañeda-Arriaga Romina,Muñoz-Rugeles Leonardo¹,Mendoza-Sarmiento Gabriela,Romero-Silva Antonio¹,Ibarra-Escutia Agustin,Rebollar-Zepeda Aida Mariana,León-Carmona Jorge Rafael¹,Hernández-Olivares Manuel Alejandro,Alvarez-Idaboy Juan Raúl¹

Affiliation:

1. Facultad de Química, Departamento de Física y Química Teórica, Universidad Nacional Autónoma de México, México D.F.04510, México

Funder

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

Consejo Nacional de Ciencia y Tecnología

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6b00310

Reference44 articles.

1. Theoretical Calculation of pKa Using the Cluster−Continuum Model

2. Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

3. Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids

4. Accurate relative pK[sub a] calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

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

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