Hydrolysis of a neonicotinoid: a theoretical study on the reaction mechanism of dinotefuran

2017 ◽  
Vol 29 (1) ◽  
pp. 315-325 ◽  
Author(s):  
Rong Chen ◽  
Hui Yin ◽  
Chaoqing Zhang ◽  
Xiaoling Luo ◽  
Guoming Liang
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Hydrolysis Of

Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions

Tetrahedron ◽  
2007 ◽  
Vol 63 (5) ◽  
pp. 1264-1269 ◽  
Author(s):  
Kenzi Hori ◽  
Yutaka Ikenaga ◽  
Kouichi Arata ◽  
Takanori Takahashi ◽  
Kenji Kasai ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Acidic Conditions ◽  
Hydrolysis Of Esters ◽  
Hydrolysis Of

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

scholarly journals Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4

2003 ◽  
Vol 107 (41) ◽  
pp. 8705-8713 ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Lev A. Chuprov ◽  
Otto Schrems ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Theoretical Study ◽  
Water Clusters ◽  
Hydrolysis Of

Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4.

ChemInform ◽  
2004 ◽  
Vol 35 (1) ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Lev A. Chuprov ◽  
Otto Schrems ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Theoretical Study ◽  
Water Clusters ◽  
Hydrolysis Of

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene

2010 ◽  
Vol 127 (5-6) ◽  
pp. 493-506 ◽  
Author(s):  
Xiao-Peng Wu ◽  
Xi-Guang Wei ◽  
Xiao-Ming Sun ◽  
Yi Ren ◽  
Ning-Bew Wong ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Solvent Molecules ◽  
Hydrolysis Of

scholarly journals 1P048 Theoretical study of the mechanism of the enzymatic hydrolysis of biodegradable plastics(Proteins-functions,Poster Presentations)

2007 ◽  
Vol 47 (supplement) ◽  
pp. S35
Author(s):  
Yoshitake Sakae ◽  
Toshiaki Matsubara ◽  
Misako Aida ◽  
Hidemasa Kondou ◽  
Kazuo Masaki ◽  
...  
Keyword(s):  
Enzymatic Hydrolysis ◽  
Theoretical Study ◽  
Biodegradable Plastics ◽  
Poster Presentations ◽  
Hydrolysis Of

Vinyl ether hydrolysis. XVII. Oxacyclonon-2,8-diene and the question of the unorthodox reaction mechanism for 9-methoxyoxacyclonon-2-ene

1984 ◽  
Vol 62 (1) ◽  
pp. 74-76 ◽  
Author(s):  
R. A. Burt ◽  
Y. Chiang ◽  
A. J. Kresge ◽  
S. Szilagyi
Keyword(s):  
Reaction Mechanism ◽  
Vinyl Ether ◽  
Membered Ring ◽  
Specific Rate ◽  
Ether Group ◽  
Reaction Proceeds ◽  
Great Reactivity ◽  
Rate Of Hydrolysis ◽  
Acid Catalyzed ◽  
Hydrolysis Of

The acid-catalyzed hydrolysis of the nine-membered ring cyclic vinyl ether, oxacyclonon-2,8-diene, occurs with a normal isotope effect, [Formula: see text], which indicates that this reaction proceeds by the conventional vinyl ether hydrolysis mechanism involving rate-determining proton transfer to carbon. The specific rate of this reaction, [Formula: see text], may then be used to show that there is no significant ring-size effect on the rate of hydrolysis of a vinyl ether group in a nine-membered ring. The previously noted unusually great reactivity of the vinyl ether group in 9-methoxyoxacyclonon-2-ene, for which an unorthodox reaction mechanism has been claimed, must therefore be due to some other cause.

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