Reaction Pathways for the Additions of Triplet Carbene, Silylene, Germylene and Nitrene onto the Diamond (100) Surface:  A Theoretical Investigation

2007 ◽  
Vol 111 (9) ◽  
pp. 3729-3735 ◽  
Author(s):  
Yi-Jun Xu ◽  
Yong-Fan Zhang ◽  
Jun-Qian Li
Keyword(s):  
Theoretical Investigation ◽  
Reaction Pathways ◽  
Triplet Carbene

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.

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 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.

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