Solvent-Assisted New Reaction Pathways for the (THF)W(CO)5-Promotedendo- andexo-Cycloisomerization of 4-Pentyn-1-ol:  A Theoretical Investigation

2005 ◽  
Vol 127 (3) ◽  
pp. 944-952 ◽  
Author(s):  
Tomás Sordo ◽  
Pablo Campomanes ◽  
Alejandro Diéguez ◽  
Félix Rodríguez ◽  
Francisco J. Fañanás
Keyword(s):  
Theoretical Investigation ◽  
Reaction Pathways

Theoretical investigation of conversion between different C2Hx species over Pd–Ag/Pd(100) surface alloys: influence on the selectivity and transformation of carbonaceous species

2018 ◽  
Vol 42 (24) ◽  
pp. 19827-19836 ◽  
Author(s):  
Qiang Li ◽  
Yucai Qin ◽  
Duping Tan ◽  
Yuan Xie ◽  
Manli Lv ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Model Catalysts ◽  
Reaction Pathways ◽  
Surface Alloys ◽  
Acetylene Hydrogenation ◽  
Carbonaceous Species ◽  
Ethylene Selectivity

Full reaction pathways for acetylene hydrogenation on model catalysts are important for understanding the influence of ethylene selectivity and the formation of carbonaceous species.

Theoretical Investigation of Product Channels in the CH3O2 Plus CN Reaction

2013 ◽  
Vol 380-384 ◽  
pp. 4307-4310
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Theoretical Investigation ◽  
Energy Surface ◽  
Radical Reaction ◽  
Reaction Pathways ◽  
Secondary Products ◽  
Direct Dissociation

Several reaction pathways on the potential energy surface (PES) for the radical-radical reaction of CH3O2 + CN have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations show that the CH3OOCN and CH3OONC are the most stable intermediates. The direct dissociation of CH3OOCN (im2) leading to CH3O + NCO is predominant on the energy surface, and the CH2O + HNCO are expected to be secondary products.

Sign in / Sign up

Export Citation Format

Share Document