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Predicting pKa of amines for CO2 capture / Kazi Z. Sumon in Industrial & engineering chemistry research, Vol. 51 N° 37 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 11924–11930 Titre : Predicting pKa of amines for CO2 capture : Computer versus pencil - and - paper Type de document : texte imprimé Auteurs : Kazi Z. Sumon, Auteur ; Amr Henni, Auteur ; Allan L. L. East, Auteur Année de publication : 2012 Article en page(s) : pp. 11924–11930 Note générale : Industrial chmistry Langues : Anglais (eng) Mots-clés : Amines  CO2  Capture Résumé : For pKa prediction of aliphatic amines (amines relevant to industrial CO2 capture), the performance of quantum-chemistry continuum-solvation methods is contrasted with the 1981 pencil-and-paper group-additivity method of Perrin, Dempsey, and Serjeant (PDS). We have optimized a quantum-chemistry continuum-plus-correction strategy, as well as updated the parameter values in the PDS method. The PDS method outperformed the continuum-based method: root-mean-square errors for a sample of 32 amines are 0.28 for the continuum-based method, 0.33 for the original PDS method, and 0.18 for the updated PDS method. Considering also that there is ambiguity in choice of cavity radii and molecular conformer for continuum-based methods, we recommend the pencil-and-paper PDS method over such methods. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301033p [article] Predicting pKa of amines for CO2 capture : Computer versus pencil - and - paper [texte imprimé] / Kazi Z. Sumon, Auteur ; Amr Henni, Auteur ; Allan L. L. East, Auteur . - 2012 . - pp. 11924–11930. Industrial chmistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 11924–11930 Mots-clés : Amines  CO2  Capture Résumé : For pKa prediction of aliphatic amines (amines relevant to industrial CO2 capture), the performance of quantum-chemistry continuum-solvation methods is contrasted with the 1981 pencil-and-paper group-additivity method of Perrin, Dempsey, and Serjeant (PDS). We have optimized a quantum-chemistry continuum-plus-correction strategy, as well as updated the parameter values in the PDS method. The PDS method outperformed the continuum-based method: root-mean-square errors for a sample of 32 amines are 0.28 for the continuum-based method, 0.33 for the original PDS method, and 0.18 for the updated PDS method. Considering also that there is ambiguity in choice of cavity radii and molecular conformer for continuum-based methods, we recommend the pencil-and-paper PDS method over such methods. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301033p