The Mechanism of NO Bond Cleavage in Rhodium-Catalyzed CH Bond Functionalization of QuinolineN-oxides with Alkynes: A Computational Study

2015 ◽  
Vol 21 (28) ◽  
pp. 10131-10137 ◽  
Author(s):  
Yingzi Li ◽  
Song Liu ◽  
Zisong Qi ◽  
Xiaotian Qi ◽  
Xingwei Li ◽  
...  
Keyword(s):  
Computational Study ◽  
Bond Cleavage ◽  
Bond Functionalization

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.

Direct C–H heteroarylation of azoles with 1,2-di(pyrimidin-2-yl)disulfides through C–S cleavage of disulfides

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 78059-78063 ◽  
Author(s):  
Kai-Jie Wei ◽  
Zheng-jun Quan ◽  
Zhang Zhang ◽  
Yu-xia Da ◽  
Xi-cun Wang
Keyword(s):  
Bond Cleavage ◽  
Bond Functionalization

C–C bond construction via C–H bond functionalization of oxazoles/thiazoles and C–S bond cleavage of di(hetero)aryl disulfides are described.

[Cp*IrCl2]2-Assisted C⋮C Bond Cleavage with Water: An Experimental and Computational Study

2007 ◽  
Vol 26 (5) ◽  
pp. 1173-1177 ◽  
Author(s):  
Venugopal Shanmugham Sridevi ◽  
Wai Yip Fan ◽  
Weng Kee Leong
Keyword(s):  
Computational Study ◽  
Bond Cleavage

Advances in Silylation and Borylation of Fluoroarenes and gem-Difluoroalkenes via C-F bond Cleavage

2021 ◽  
Author(s):  
Zhang Feng ◽  
Shasha Geng ◽  
Juan Zhang
Keyword(s):  
Organic Synthesis ◽  
Bond Cleavage ◽  
Bond Functionalization

Organoboron and organosilane compounds are widely used in organic synthesis and pharmaceuticals. In addition, the C-F bond functionalization is a useful tool for the construction of carbon-carbon and carbon-heteroatom bonds....

Aromatic Carbon–Carbon Bond Cleavage Using Tungsten Complexes. A DFT Computational Study

2011 ◽  
Vol 30 (18) ◽  
pp. 4924-4934 ◽  
Author(s):  
Gian Pietro Miscione ◽  
Maria Angels Carvajal ◽  
Andrea Bottoni
Keyword(s):  
Computational Study ◽  
Bond Cleavage ◽  
Carbon Bond ◽  
Aromatic Carbon ◽  
Tungsten Complexes ◽  
Carbon Carbon Bond

Original phenyl–P(O) bond cleavage at palladium(0): a combined experimental and computational study

2011 ◽  
Vol 47 (30) ◽  
pp. 8611 ◽  
Author(s):  
Eric J. Derrah ◽  
Sonia Ladeira ◽  
Ghenwa Bouhadir ◽  
Karinne Miqueu ◽  
Didier Bourissou
Keyword(s):  
Computational Study ◽  
Bond Cleavage
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