scholarly journals Prediction of Aqueous pKaValues for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths

ACS Omega ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 3835-3850 ◽  
Author(s):  
Beth A. Caine ◽  
Christophe Dardonville ◽  
Paul L. A. Popelier
Keyword(s):  
Phase Equilibrium ◽  
Ab Initio ◽  
Gas Phase ◽  
Bond Lengths

Ab initio study of the gas-phase equilibrium between (H2O)4 and (H2O)8

1993 ◽  
Vol 212 (6) ◽  
pp. 644-648 ◽  
Author(s):  
A.M. Ferrari ◽  
E. Garrone ◽  
P. Ugliengo
Keyword(s):  
Phase Equilibrium ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

scholarly journals Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

2017 ◽  
Vol 41 (19) ◽  
pp. 11016-11028 ◽  
Author(s):  
Christophe Dardonville ◽  
Beth A. Caine ◽  
Marta Navarro de la Fuente ◽  
Guillermo Martín Herranz ◽  
Beatriz Corrales Mariblanca ◽  
...  
Keyword(s):  
Ab Initio ◽  
Bond Length ◽  
Gas Phase ◽  
Substituent Effects ◽  
Bond Lengths

The AIBLHiCoS method accurately predicts the pKa values of 2-(arylimino)imidazolidines using only a single ab initio bond length.

scholarly journals The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths

2016 ◽  
Vol 56 (3) ◽  
pp. 471-483 ◽  
Author(s):  
Cate Anstöter ◽  
Beth A. Caine ◽  
Paul L. A. Popelier
Keyword(s):  
Phase Equilibrium ◽  
Gas Phase ◽  
Pka Values ◽  
Bond Lengths ◽  
Aqueous Pka

Correction: Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

2017 ◽  
Vol 41 (19) ◽  
pp. 11423-11423
Author(s):  
Christophe Dardonville ◽  
Beth A. Caine ◽  
Marta Navarro de la Fuente ◽  
Guillermo Martín Herranz ◽  
Beatriz Corrales Mariblanca ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Substituent Effects ◽  
Bond Lengths

Correction for ‘Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths’ by Christophe Dardonville et al., New J. Chem., 2017, DOI: 10.1039/c7nj02497e.

Predicting pK a Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

2013 ◽  
Vol 32 (4) ◽  
pp. 363-376 ◽  
Author(s):  
Mark Z. Griffiths ◽  
Ibon Alkorta ◽  
Paul L. A. Popelier
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Gas Phase ◽  
Functional Group ◽  
Bond Lengths
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