Theoretical investigation of solvent effects on tautomeric equilibrium of 2-diazo-4,6-dinitrophenol

2011 ◽  
Vol 111 (5) ◽  
pp. 1115-1126 ◽  
Author(s):  
Yan Liu ◽  
Hongchen Du ◽  
Guixiang Wang ◽  
Xuedong Gong ◽  
Lianjun Wang ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Solvent Effects ◽  
Tautomeric Equilibrium

Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex

2010 ◽  
Vol 6 (6) ◽  
pp. 1783-1797 ◽  
Author(s):  
Hiroko Satoh ◽  
Halvor S. Hansen ◽  
Shino Manabe ◽  
Wilfred F. van Gunsteren ◽  
Philippe H. Hünenberger
Keyword(s):  
Theoretical Investigation ◽  
Solvent Effects

Solvent effects on the tautomeric equilibrium of 2,4-pentanedione

1982 ◽  
Vol 60 (10) ◽  
pp. 1178-1182 ◽  
Author(s):  
J. N. Spencer ◽  
Eric S. Holmboe ◽  
Mindy R. Kirshenbaum ◽  
Daniel W. Firth ◽  
Patricia B. Pinto
Keyword(s):  
Hydrogen Bond ◽  
Solvent Effects ◽  
Tautomeric Equilibrium ◽  
Spectroscopic Techniques ◽  
Hydrogen Bond Formation ◽  
Entropy Changes ◽  
Tautomeric Forms ◽  
Self Association ◽  
Enol Tautomer ◽  
Intramolecular Hydrogen

The influence of solvent on the equilibrium position of the tautomeric forms of 2,4-pentanedione was studied by calorimetric and nmr spectroscopic techniques. For solvents such as CCl4 and cyclohexane the intramolecular bond of the enol form persists and bulk solvent effects account for the equilibrium enol–keto content. In solvents such as DMSO, disruption of the intramolecular bond occurs and the percentage of enol falls due to unfavorable entropy changes. The enol intramolecular bond is disrupted by the solvents water and methanol. Enol hydrogen bond formation through self-association and with the solvent accounts for the entropy changes upon enolization in these solvents. The thermodynamic parameters for enolization in neat 2,4-pentanedione are rationalized by the disruption of the enol intramolecular hydrogen bond through consequent polymerization of the enol tautomer.

Theoretical Investigation on the Role of Amine Bases in Stabilizing the Key Intermediate of Proline Enamine Carboxylate in Proline-Catalyzed Asymmetric Reactions

2014 ◽  
Vol 998-999 ◽  
pp. 124-127 ◽  
Author(s):  
Chang Ke Tian ◽  
Ai Ping Fu ◽  
Cheng Yan Zhao ◽  
Feng Hui Tian ◽  
Yun Bo Duan ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Tautomeric Equilibrium ◽  
Asymmetric Reactions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Iminium Ion ◽  
Catalyzed Reactions

Quantum mechanical calculations have been performed to study the equilibrium among the key intermediates (iminium ion, oxazolidione, and enamine) in the proline-catalyzed reactions under base-free and base-present conditions. The results confirmed that the tautomeric equilibrium among these species can be tuned by the basic additives. The computations satisfactorily rationalized the experimental observations and provide a clue on how to stabilize the enamine intermediates.

scholarly journals Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni(111) Catalyst Model

2020 ◽  
Vol 124 (30) ◽  
pp. 16488-16500 ◽  
Author(s):  
Mehdi Zare ◽  
Rajadurai Vijay Solomon ◽  
Wenqiang Yang ◽  
Adam Yonge ◽  
Andreas Heyden
Keyword(s):  
Propionic Acid ◽  
Theoretical Investigation ◽  
Solvent Effects ◽  
Catalyst Model

Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

2021 ◽  
Vol 46 (2) ◽  
pp. 1592-1604
Author(s):  
Jian Wang ◽  
Cun-Qin Lv ◽  
Jian-Hong Liu ◽  
Rong-Rong Ren ◽  
Gui-Chang Wang
Keyword(s):  
Theoretical Investigation ◽  
Solvent Effects ◽  
Selective Hydrogenation

Spectroscopic and theoretical investigation of the solvent effects on Al(III)–hydroxyflavone complexes

Polyhedron ◽  
2008 ◽  
Vol 27 (6) ◽  
pp. 1581-1590 ◽  
Author(s):  
Laëtitia Dangleterre ◽  
Jean-Paul Cornard ◽  
Christine Lapouge
Keyword(s):  
Theoretical Investigation ◽  
Solvent Effects
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