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

Tautomerism of Neutral and Protonated 6-Thioguanine in the Gas Phase and in Aqueous Solution. An ab Initio Study

1995 ◽  
Vol 60 (4) ◽  
pp. 969-976 ◽  
Author(s):  
C. Alhambra ◽  
F. J. Luque ◽  
J. Estelrich ◽  
Modesto Orozco
Keyword(s):  
Aqueous Solution ◽  
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.

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution : Part 1. Cytosine

2002 ◽  
Vol 4 (17) ◽  
pp. 4192-4203 ◽  
Author(s):  
Semen A. Trygubenko ◽  
Tetyana V. Bogdan ◽  
Manuel Rueda ◽  
Modesto Orozco ◽  
F. Javier Luque ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Nucleic Acid Bases

Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine

2004 ◽  
Vol 108 (6) ◽  
pp. 2087-2097 ◽  
Author(s):  
Michal Hanus ◽  
Martin Kabeláč ◽  
Jaroslav Rejnek ◽  
Filip Ryjáček ◽  
Pavel Hobza
Keyword(s):  
Aqueous Solution ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Nucleic Acid Bases
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