On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

2015 ◽  
Vol 51 (13) ◽  
pp. 2621-2624 ◽  
Author(s):  
Jong Suk Yoo ◽  
Tuhin S. Khan ◽  
Frank Abild-Pedersen ◽  
Jens K. Nørskov ◽  
Felix Studt
Keyword(s):  
Density Functional ◽  
Bond Activation ◽  
Bond Cleavage ◽  
Oxygen Species ◽  
Final States ◽  
Surface Oxygen ◽  
Density Functional Theory Study ◽  
Reaction Energy ◽  
Functional Theory

During A–H (A = C, N, O) bond cleavage on O* or OH* pre-covered (111) surfaces, the oxygen species play the role of modifying the reaction energy by changing the species involved in the initial and final states of the reaction.

scholarly journals Computational study on the mechanism of metal-free photochemical borylation of aryl halides

2021 ◽  
Author(s):  
Chenhao Tu ◽  
Nana Ma ◽  
Qingli Xu ◽  
Wenyue Guo ◽  
Lanxin Zhou ◽  
...  
Keyword(s):  
Density Functional ◽  
Uv Light ◽  
Computational Study ◽  
Halogen Bond ◽  
Bond Cleavage ◽  
Aryl Halides ◽  
Homolytic Cleavage ◽  
Functional Theory ◽  
Aryl Radicals

C-radical borylation is an significant approach for the construction of carbon−boron bond. Photochemical borylation of aryl halides successfully applied this strategy. However, precise mechanisms, such as the generation of aryl radicals and the role of base additive(TMDAM) and water, remain controversy in these reactions. In this study, photochemical borylation of aryl halides has been researched by density functional theory (DFT) calculations. Indeed, the homolytic cleavage of the C−X bond under irradiation with UV-light is a key step for generation of aryl radicals. Nevertheless, the generation of aryl radicals may also undergo the process of single electron transfer and the heterolytic carbon-halogen bond cleavage sequence, and the latter is favorable during the reaction.

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