C−O and C−S Bond Cleavage in Chelating Diethers and Thioethers Promoted by η9,η5-Bis(indenyl)zirconium Sandwich Complexes:  A Combined Experimental and Computational Study

2007 ◽  
Vol 26 (13) ◽  
pp. 3191-3200 ◽  
Author(s):  
Christopher A. Bradley ◽  
Luis F. Veiros ◽  
Paul J. Chirik
Keyword(s):  
Computational Study ◽  
Bond Cleavage ◽  
Sandwich Complexes

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.

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

[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

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

Computational Study on Nonenzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid

2008 ◽  
Vol 112 (37) ◽  
pp. 8752-8761 ◽  
Author(s):  
Saron Catak ◽  
Gérald Monard ◽  
Viktorya Aviyente ◽  
Manuel F. Ruiz-López
Keyword(s):  
Aspartic Acid ◽  
Computational Study ◽  
Bond Cleavage ◽  
Peptide Bond ◽  
Peptide Bond Cleavage

Single Strand Break in DNA Coupled to the O—P Bond Cleavage. A Computational Study

2011 ◽  
Vol 115 (8) ◽  
pp. 1911-1917 ◽  
Author(s):  
Janusz Rak ◽  
Monika Kobyłecka ◽  
Piotr Storoniak
Keyword(s):  
Computational Study ◽  
Bond Cleavage ◽  
Strand Break ◽  
Single Strand ◽  
Single Strand Break

Carbon−Oxygen Bond Cleavage with η9,η5-Bis(indenyl)zirconium Sandwich Complexes

2006 ◽  
Vol 128 (51) ◽  
pp. 16600-16612 ◽  
Author(s):  
Christopher A. Bradley ◽  
Luis F. Veiros ◽  
Doris Pun ◽  
Emil Lobkovsky ◽  
Ivan Keresztes ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Sandwich Complexes ◽  
Oxygen Bond
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