DFT studies on the mechanisms of palladium-catalyzed intramolecular arylation of a silyl C(sp3)–H bond

2013 ◽  
Vol 37 (9) ◽  
pp. 2856 ◽  
Author(s):  
Hujun Xie ◽  
Hong Zhang ◽  
Zhenyang Lin
Keyword(s):  
Dft Studies ◽  
Palladium Catalyzed

DFT studies on the mechanism of palladium catalyzed arylthiolation of unactive arene to diaryl sulfide

RSC Advances ◽  
2016 ◽  
Vol 6 (22) ◽  
pp. 18300-18307 ◽  
Author(s):  
Ya-ping Zhou ◽  
Mei-yan Wang ◽  
Sheng Fang ◽  
Yu Chen ◽  
Jing-yao Liu
Keyword(s):  
Oxidative Addition ◽  
Dft Studies ◽  
Palladium Catalyzed ◽  
Diaryl Sulfide

The cleavage of S–N bond prefers to take place via concerted σ-bond metathesis rather than oxidative addition proposed in experiment.

Palladium-catalyzed synthesis of pyrimidine substituted diaryl ethers through Suzuki Miyaura coupling reactions: Experimental and DFT studies

Optik ◽  
2020 ◽  
Vol 219 ◽  
pp. 165285
Author(s):  
Ilham Khan ◽  
Muhammad Khalid ◽  
Muhammad Adeel ◽  
Muhammad Usman Khan ◽  
Muhammad Sohail Khan ◽  
...  
Keyword(s):  
Coupling Reactions ◽  
Dft Studies ◽  
Diaryl Ethers ◽  
Palladium Catalyzed

Regioselective Palladium-Catalyzed Heterocyclization–Sonogashira Coupling Cascades from 2-Alkynylbenzamides and Terminal Alkynes: Experimental and DFT Studies

2018 ◽  
Vol 37 (21) ◽  
pp. 3813-3826 ◽  
Author(s):  
Francisco Cruz ◽  
Belén Vaz ◽  
Unai Vilar ◽  
Aitor Ortega ◽  
Youssef Madich ◽  
...  
Keyword(s):  
Sonogashira Coupling ◽  
Terminal Alkynes ◽  
Dft Studies ◽  
Palladium Catalyzed

DFT Studies of Mechanism and Origin of Stereoselectivity of Palladium-Catalyzed Cyclotrimerization Reactions Affording syn-Tris(norborneno)benzenes

2014 ◽  
Vol 33 (12) ◽  
pp. 3060-3068 ◽  
Author(s):  
Masahiro Yamanaka ◽  
Masumi Morishima ◽  
Yukihiro Shibata ◽  
Shuhei Higashibayashi ◽  
Hidehiro Sakurai
Keyword(s):  
Dft Studies ◽  
Palladium Catalyzed

DFT studies on the mechanism of palladium-catalyzed carbon–silicon cleavage for the synthesis of benzosilole derivatives

2014 ◽  
Vol 43 (29) ◽  
pp. 11138-11144 ◽  
Author(s):  
Wen-Jie Chen ◽  
Zhenyang Lin
Keyword(s):  
Dft Calculations ◽  
Coupling Reactions ◽  
Dft Studies ◽  
Detailed Mechanism ◽  
Palladium Catalyzed ◽  
Intermolecular Coupling

DFT calculations have been carried out to study the detailed mechanism of Pd-catalyzed intermolecular coupling reactions of 2-silylaryl bromides with alkynes via selective cleavage of C(sp3)–Si bonds.

Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies

2020 ◽  
Vol 1213 ◽  
pp. 128131
Author(s):  
Muhammad Akram ◽  
Muhammad Adeel ◽  
Muhammad Khalid ◽  
Muhammad Nawaz Tahir ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
...  
Keyword(s):  
Dft Studies ◽  
One Pot ◽  
Highly Efficient ◽  
Palladium Catalyzed

Ligand-Enabled, Palladium-Catalyzed Beta-C (sp3)–H Arylation of Weinreb Amides

2018 ◽  
Author(s):  
Hojoon Park ◽  
Nikita Chekshin ◽  
Peng-Xiang Shen ◽  
jin-quan yu
Keyword(s):  
Dft Studies ◽  
Weinreb Amides ◽  
Acid Ligand ◽  
Palladium Catalyzed ◽  
Cleavage Step

<em> </em><p>We report the development of Pd(II)-catalyzed C(sp<sup>3</sup>)–H arylation of Weinreb amides. A pyridinesulfonic acid ligand is designed to accommodate the weak, neutral coordinating property of Weinreb amides via preserving the cationic character of Pd center through zwitterionic assembly of Pd/ligand complexes. DFT studies of the C–H cleavage step indicate that the superior reactivity of 3-pyridinesulfonic acid ligand compared to pyridine, Ac-Gly-OH, and ligandless conditions originates from the stabilization of overall substrate-bound Pd species.</p><em> </em>

Ligand-Enabled, Palladium-Catalyzed Beta-C (sp3)–H Arylation of Weinreb Amides

2018 ◽  
Author(s):  
Hojoon Park ◽  
Nikita Chekshin ◽  
Peng-Xiang Shen ◽  
jin-quan yu
Keyword(s):  
Dft Studies ◽  
Weinreb Amides ◽  
Acid Ligand ◽  
Palladium Catalyzed ◽  
Cleavage Step

<em> </em><p>We report the development of Pd(II)-catalyzed C(sp<sup>3</sup>)–H arylation of Weinreb amides. A pyridinesulfonic acid ligand is designed to accommodate the weak, neutral coordinating property of Weinreb amides via preserving the cationic character of Pd center through zwitterionic assembly of Pd/ligand complexes. DFT studies of the C–H cleavage step indicate that the superior reactivity of 3-pyridinesulfonic acid ligand compared to pyridine, Ac-Gly-OH, and ligandless conditions originates from the stabilization of overall substrate-bound Pd species.</p><em> </em>

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