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 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

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

Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)

2020 ◽  
Vol 124 (27) ◽  
pp. 5615-5620
Author(s):  
Ming Wang ◽  
Hua Hou ◽  
Baoshan Wang ◽  
Huanjun Xu ◽  
Chaoyuan Zeng ◽  
...  
Keyword(s):  
Water Molecule ◽  
Theoretical Study ◽  
Hydrolysis Of

Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products

2019 ◽  
Vol 21 (36) ◽  
pp. 20296-20307 ◽  
Author(s):  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Lin Du
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Hydrogen Abstraction ◽  
Phase Reaction ◽  
Gas Phase Reaction

The role of water in preventing the barrierless hydrogen abstraction in the BrO + HO2 reaction is highlighted.

scholarly journals Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study

2019 ◽  
Vol 21 (13) ◽  
pp. 6942-6957 ◽  
Author(s):  
Antonio J. Ocaña ◽  
Sergio Blázquez ◽  
Alexey Potapov ◽  
Bernabé Ballesteros ◽  
André Canosa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Analysis ◽  
Gas Phase ◽  
Kinetic Data ◽  
Theoretical Study ◽  
Product Distributions

New kinetic data and product distributions have been obtained using the experimental CRESU technique combined with a theoretical analysis of the reaction mechanism. The astrophysical implications of fast CH3O and CH2OH formation are discussed.

Hydrolysis of SO3 and ClONO2 in water clusters A combined experimental and theoretical study

1997 ◽  
Vol 93 (16) ◽  
pp. 2775-2779 ◽  
Author(s):  
E. V. Akhmatskaya ◽  
C. J. Apps ◽  
I. H. Hillier ◽  
A. J. Masters ◽  
I. J. Palmer ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
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.

Theoretical study of NHC-catalyzed C-S bond cleavage and reconstruction reaction: Mechanism, stereoselectivity, and role of catalyst

2021 ◽  
Author(s):  
Yang Wang ◽  
Yue Liu ◽  
Kaili Gong ◽  
Han Zhang ◽  
Yu Lan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Functional Theory

A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory (DFT). The origin of...

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