scholarly journals Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model

2017 ◽  
Vol 8 (1) ◽  
pp. 680-688 ◽  
Author(s):  
Samuel L. C. Moors ◽  
Xavier Deraet ◽  
Guy Van Assche ◽  
Paul Geerlings ◽  
Frank De Proft
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Model ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Sulfur Trioxide ◽  
Solvent Models ◽  
Dynamics Simulations

Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl3F) and complexing (CH3NO2) solvent models.

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

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