About: Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The acid dissociation (ionisation) constant pKa is one of the fundamental properties of organic molecules. We have evaluated different computational strategies and models to predict the pKa values of substituted phenols using partial atomic charges. Partial atomic charges for 124 phenol molecules were calculated using 83 approaches containing seven theory levels, three basis sets and five population analyses. The correlations between pKa and various atomic charge descriptors were examined and the best descriptors were selected for preparing the QSPR models. One QSPR model was created for each of the 83 approaches to charge calculation, and then the accuracy of all these models was analyzed and compared. The pKas predicted by most of the models correlate strongly with experimental pKa values. All seven examined theory levels are applicable for pKa prediction from charges. The best results were obtained for the MP2 and HF level of theory. The most suitable basis set was found to be 6-31G. The acid dissociation (ionisation) constant pKa is one of the fundamental properties of organic molecules. We have evaluated different computational strategies and models to predict the pKa values of substituted phenols using partial atomic charges. Partial atomic charges for 124 phenol molecules were calculated using 83 approaches containing seven theory levels, three basis sets and five population analyses. The correlations between pKa and various atomic charge descriptors were examined and the best descriptors were selected for preparing the QSPR models. One QSPR model was created for each of the 83 approaches to charge calculation, and then the accuracy of all these models was analyzed and compared. The pKas predicted by most of the models correlate strongly with experimental pKa values. All seven examined theory levels are applicable for pKa prediction from charges. The best results were obtained for the MP2 and HF level of theory. The most suitable basis set was found to be 6-31G. (en)
Title	Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes (en)
skos:prefLabel	Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes (en)
skos:notation	RIV/00216224:14310/11:00049975!RIV12-GA0-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GD301/09/H004), P(LC06030), P(ME08008), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Koča, Jaroslav Sehnal, David Geidl, Stanislav Svobodová Vařeková, Radka Bouchal, Tomáš Skřehota, Ondřej Kudera, Michal Ionescu, Crina-Maria
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	222705
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/11:00049975
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	pka; pka prediction; charge; QSPR; population analysis; quantum meechanics (en)
http://linked.open.../riv/klicoveSlovo	charge QSPR pka pka prediction population analysis quantum meechanics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[1E5005705FE6]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Information and Modeling
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	8 (xsd:int)
http://linked.open...cetTvurcuVysledku	10 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Biomolecular centre Design of Carbohydrates and Glycomimetics as Antibacterial and Antiviral Drugs
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	51
http://linked.open...iv/tvurceVysledku	Bouchal, Tomáš Koča, Jaroslav Abagyan, Ruben A. Geidl, Stanislav Huber, Heinrich J. Ionescu, Crina-Maria Kudera, Michal Sehnal, David Skřehota, Ondřej Svobodová Vařeková, Radka
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
issn	1549-9596
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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