ChemInform Abstract: Theoretical Studies of the 2- and 4-Hydroxybenzoic Acids with Competing Hydrogen Bonds in the Gas Phase and Aqueous Solution

ChemInform ◽  
2010 ◽  
Vol 24 (35) ◽  
pp. no-no
Author(s):  
P. I. NAGY ◽  
W. J. III DUNN ◽  
G. ALAGONA ◽  
C. GHIO
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Theoretical Studies ◽  
Hydroxybenzoic Acids

Theoretical studies of the 2- and 4-hydroxybenzoic acid with competing hydrogen bonds in the gas phase and aqueous solution

1993 ◽  
Vol 97 (18) ◽  
pp. 4628-4642 ◽  
Author(s):  
Peter I. Nagy ◽  
William J. Dunn ◽  
Giuliano Alagona ◽  
Caterina Ghio
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Hydroxybenzoic Acid ◽  
Theoretical Studies

Protactinium(V) in aqueous solution: a light actinide without actinyl moiety

2019 ◽  
Vol 107 (9-11) ◽  
pp. 979-991 ◽  
Author(s):  
Claire Le Naour ◽  
Jérôme Roques ◽  
Christophe Den Auwer ◽  
Philippe Moisy ◽  
Jean Aupiais
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Thermodynamic Parameters ◽  
Theoretical Studies ◽  
Inorganic Fluoride

Abstract This review highlights recent data on the complexation of Pa(V) with inorganic (fluoride and sulphate) and organic (oxalate, nitrilotriacetate, diethylenetriaminepentaacetate) ligands in solution. New thermodynamic parameters relative to the complexation of Pa(V) with sulphate are presented. The review also includes gas phase and theoretical studies focused on the interaction of Pa(V) in the dioxo and oxo forms with water.

Theoretical Studies on the Conformation of Protonated Dopamine in the Gas Phase and in Aqueous Solution

1999 ◽  
Vol 121 (20) ◽  
pp. 4804-4815 ◽  
Author(s):  
Peter I. Nagy ◽  
Giuliano Alagona ◽  
Caterina Ghio
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Theoretical Studies

scholarly journals Diol Mediated Tautomerization of Glycine: a DFT Study

2019 ◽  
Vol 16 (1) ◽  
pp. 33-39
Author(s):  
Francis Suh ◽  
Vanessa Rivera ◽  
Ruben Parra
Keyword(s):  
Activation Energy ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Gas Phase ◽  
Activation Energies ◽  
Dft Study ◽  
Hydroxyl Groups ◽  
Neutral Process ◽  
Product Forms

The tautomerization of glycine via a triple proton transfer was investigated both in the gas phase and in aqueous solution using the B3LYP/6-31+G(d,p) level of theory. Fully optimized complexes of the neutral and zwitterion forms of glycine with 1,3-propanediol were used for the reactant and product forms, respectively. The hydroxyl groups in the diol are conveniently oriented for glycine tautomerization through a concerted triple proton transfer facilitated by a network of three hydrogen bonds: N-H…O-H…O-H…O=C. The activation energy for the zwitterion à neutral process increases in solution. Also, the diol-glycine complex favors the neutral over the zwitterion form in a vacuum, but the opposite is true in solution. For comparative purposes, the tautomerization of glycine via a three-proton transfer mediated by two molecules of water was also examined. The results are qualitatively similar, albeit with activation energies that are smaller to those found in the corresponding diol-mediated tautomerization. KEYWORDS: Glycine; zwitterion, diol-mediated tautomerization; water-mediated tautomerization

scholarly journals Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution

2015 ◽  
Vol 115 (11) ◽  
pp. 680-688
Author(s):  
Junfeng Li ◽  
Xugeng Guo ◽  
Yuan Zhao ◽  
Zexing Cao
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Excited States ◽  
Theoretical Studies
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