A Theoretical Study of the Mechanism of the Water-Catalyzed HCl Elimination Reactions of CHXCl(OH) (X = H, Cl) and HClCO in the Gas Phase and in Aqueous Solution

2005 ◽  
Vol 109 (42) ◽  
pp. 9653-9673 ◽  
Author(s):  
David Lee Phillips ◽  
Cunyuan Zhao ◽  
Dongqi Wang
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Theoretical Study ◽  
Elimination Reactions

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

2003 ◽  
Vol 632 (1-3) ◽  
pp. 197-206 ◽  
Author(s):  
Sergio Martı́ ◽  
Juan Andrés ◽  
Vicent Moliner ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study

The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution

2019 ◽  
Vol 21 (2) ◽  
pp. 537-545 ◽  
Author(s):  
Linxing Zhang ◽  
Xinhao Zhang ◽  
Yun-Dong Wu ◽  
Yaoming Xie ◽  
Jon M. Fukuto ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Small Molecule ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Protein Environment

The theoretical study of small molecule RSSH reveals that a protein environment surrounding the protein-SSH species will likely dictate the reaction pathway.

Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution

2009 ◽  
Vol 467 (4-6) ◽  
pp. 249-254 ◽  
Author(s):  
David A. Rincón ◽  
M. Natália D.S. Cordeiro ◽  
Ricardo A. Mosquera ◽  
Fernanda Borges
Keyword(s):  
Aqueous Solution ◽  
Methyl Ester ◽  
Gas Phase ◽  
Theoretical Study ◽  
Ecgonine Methyl Ester
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