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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F11%3A00049975%21RIV12-GA0-14310___
rdf:type
skos:Concept n12:Vysledek
dcterms: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*.
dcterms: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
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
skos:notation
RIV/00216224:14310/11:00049975!RIV12-GA0-14310___
n12:predkladatel
n13:orjk%3A14310
n3:aktivita
n4:Z n4:P
n3:aktivity
P(GD301/09/H004), P(LC06030), P(ME08008), Z(MSM0021622413)
n3:cisloPeriodika
8
n3:dodaniDat
n19:2012
n3:domaciTvurceVysledku
Ionescu, Crina-Maria n8:4347374 n8:9097589 n8:2541815 n8:3876500 n8:7078358 n8:5978548 n8:1274740
n3:druhVysledku
n17:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
222705
n3:idVysledku
RIV/00216224:14310/11:00049975
n3:jazykVysledku
n7:eng
n3:klicovaSlova
pka; pka prediction; charge; QSPR; population analysis; quantum meechanics
n3:klicoveSlovo
n15:QSPR n15:population%20analysis n15:charge n15:quantum%20meechanics n15:pka n15:pka%20prediction
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[1E5005705FE6]
n3:nazevZdroje
Journal of Chemical Information and Modeling
n3:obor
n9:CF
n3:pocetDomacichTvurcuVysledku
8
n3:pocetTvurcuVysledku
10
n3:projekt
n5:ME08008 n5:LC06030 n5:GD301%2F09%2FH004
n3:rokUplatneniVysledku
n19:2011
n3:svazekPeriodika
51
n3:tvurceVysledku
Kudera, Michal Abagyan, Ruben A. Ionescu, Crina-Maria Sehnal, David Geidl, Stanislav Bouchal, Tomáš Svobodová Vařeková, Radka Huber, Heinrich J. Koča, Jaroslav Skřehota, Ondřej
n3:zamer
n11:MSM0021622413
s:issn
1549-9596
s:numberOfPages
12
n20:organizacniJednotka
14310