Free energies of association for the sodium-dimethyl phosphate ion pair in aqueous solution

1989 ◽  
Vol 93 (23) ◽  
pp. 7888-7895 ◽  
Author(s):  
Shawn E. Huston ◽  
Peter J. Rossky
Keyword(s):  
Aqueous Solution ◽  
Ion Pair ◽  
Free Energies ◽  
Phosphate Ion ◽  
Dimethyl Phosphate

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution

2006 ◽  
Vol 419 (1-3) ◽  
pp. 240-244 ◽  
Author(s):  
Takumi Hori ◽  
Hideaki Takahashi ◽  
Masayoshi Nakano ◽  
Tomoshige Nitta ◽  
Weitao Yang
Keyword(s):  
Aqueous Solution ◽  
Free Energies ◽  
Solvation Free Energies ◽  
Acetic Acids

scholarly journals Cation, Anion and Ion-Pair Complexes with a G-3 Poly(ethylene imine) Dendrimer in Aqueous Solution

Molecules ◽  
2017 ◽  
Vol 22 (5) ◽  
pp. 816 ◽  
Author(s):  
Matteo Savastano ◽  
Carla Bazzicalupi ◽  
Claudia Giorgi ◽  
Paola Gratteri ◽  
Antonio Bianchi
Keyword(s):  
Aqueous Solution ◽  
Ion Pair ◽  
Ethylene Imine ◽  
Poly Ethylene

Effect of phosphate ion on sorption of Nd(III) ion from aqueous solution using ion imprinted polymers

2020 ◽  
Author(s):  
Muhammad Ali Zulfikar ◽  
Sri Wahyuni ◽  
Muhammad Yudhistira Azis ◽  
Muhammad Bachri Amran ◽  
Handajaya Rusli ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Imprinted Polymers ◽  
Phosphate Ion ◽  
Ion Imprinted ◽  
Ion Imprinted Polymers

General parameterized SCF model for free energies of solvation in aqueous solution

1991 ◽  
Vol 113 (22) ◽  
pp. 8305-8311 ◽  
Author(s):  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Aqueous Solution ◽  
Free Energies

Dynamics for Reaction of an Ion Pair in Aqueous Solution:  Reactivity of Carboxylate Anions in Bimolecular Carbocation−Nucleophile Addition and Unimolecular Ion Pair Collapse

2001 ◽  
Vol 3 (8) ◽  
pp. 1237-1240 ◽  
Author(s):  
Yutaka Tsuji ◽  
Tetsuo Mori ◽  
John P. Richard ◽  
Tina L. Amyes ◽  
Mizue Fujio ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ion Pair ◽  
Carboxylate Anions ◽  
Nucleophile Addition
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