scholarly journals Synthesis and conformations of [2.n]metacyclophan-1-ene epoxides and their conversion to [n.1]metacyclophanes

2017 ◽  
Vol 15 (16) ◽  
pp. 3519-3527 ◽  
Author(s):  
Thamina Akther ◽  
Md. Monarul Islam ◽  
Shofiur Rahman ◽  
Paris E. Georghiou ◽  
Taisuke Matsumoto ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Acid Catalyzed ◽  
Rearrangement Reactions

Acid catalyzed rearrangement reactions of [2.n]metacyclophan-1-enes afford new chiral [n.1]metacyclophanes; DFT calculations have been used to estimate the energy-minimized structures of the metacyclophanes.

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

scholarly journals Synergistic Brønsted/Lewis Acid Catalyzed Aromatic Alkylation with Unactivated Tertiary Alcohols or Di-tert-Butylperoxide to Synthesize Quaternary Carbon Centers

2021 ◽  
Author(s):  
Aaron Pan ◽  
Maja Chojnacka ◽  
Robert Crowley ◽  
Lucas Gottemann ◽  
Brandon Haines ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lewis Acid ◽  
Acid Catalysis ◽  
Alkylating Agents ◽  
Environmentally Benign ◽  
Quaternary Carbon ◽  
Tertiary Alcohols ◽  
Carbon Centers ◽  
Acid Catalyzed ◽  
Site Selective

Dual Brønsted/Lewis acid catalysis involving environmentally benign, readily accessible protic acid and iron promotes site-selective tert-butylation of electron-rich arenes using di-tert-butylperoxide. This transformation inspired the development of a synergistic Brønsted/Lewis acid catalyzed aromatic alkylation that fills a gap in the Friedel–Crafts reaction literature by employing unactivated tertiary alcohols as alkylating agents, leading to new quaternary carbon centers. Corroborated by DFT calculations, the Lewis acid serves a role in enhancing the acidity of the Brønsted acid. The use of non-allylic, non-benzylic, and non-propargylic tertiary alcohols represents an underexplored area in Friedel–Crafts reactivity.

The control effects of different scaffolds in chiral phosphoric acids: a case study of enantioselective asymmetric arylation

2019 ◽  
Vol 9 (22) ◽  
pp. 6482-6491 ◽  
Author(s):  
Lihan Zhu ◽  
Hend Mohamed ◽  
Haiyan Yuan ◽  
Jingping Zhang
Keyword(s):  
Phosphoric Acid ◽  
Dft Calculations ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed ◽  
Catalyzed Reactions ◽  
Phosphoric Acids

DFT calculations disclosed that the sign of enantioselectivity in chiral-phosphoric-acid catalyzed reactions can be tuned by BINOL- or SPINOL-derived backbones.

Interesting Acid-Catalyzed O—N-Type Smiles Rearrangement Reactions of 2-Pyrimidinyloxy-N-arylbenzylamine Derivatives.

ChemInform ◽  
2005 ◽  
Vol 36 (41) ◽  
Author(s):  
Hao-Yang Wang ◽  
Yuan-Xi Liao ◽  
Yin-Long Guo ◽  
Qing-Hong Tang ◽  
Long Lu
Keyword(s):  
Smiles Rearrangement ◽  
Acid Catalyzed ◽  
Rearrangement Reactions

Mechanistic Study of the Cooperative Palladium/Lewis Acid-Catalyzed Transfer Hydrocyanation Reaction: The Origin of the Regioselectivity

2021 ◽  
Author(s):  
Dandan Jiang ◽  
Xiaojun Li ◽  
Jiali Cai ◽  
Yuna Bai ◽  
Lixiong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Terminal Alkenes ◽  
Acid Catalyzed ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to gain insight into the catalytic mechanism of the Palladium/Lewis acid-catalyzed transfer hydrocyanation of terminal alkenes to reach the linear alkyl nitrile...

Interesting Acid-Catalyzed O-N-Type Smiles Rearrangement Reactions of 2-Pyrimidinyloxy-N-Arylbenzylamine Derivatives

Synlett ◽  
2005 ◽  
Vol 2005 (08) ◽  
pp. 1239-1242 ◽  
Author(s):  
Yin-Long Guo ◽  
Long Lu ◽  
Hao-Yang Wang ◽  
Yuan-Xi Liao ◽  
Qing-Hong Tang
Keyword(s):  
Smiles Rearrangement ◽  
Acid Catalyzed ◽  
Rearrangement Reactions

Synthesis, Structures and DFT Calculations of 9-Methoxy[3.3] metaparacyclophanes and their Lewis acid–catalyzed Reactivity

2021 ◽  
pp. 130334
Author(s):  
Md. Monarul Islam ◽  
Bigyan Sharma ◽  
Shofiur Rahman ◽  
Abdullah Alodhayb ◽  
Paris E. Georghiou ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lewis Acid ◽  
Acid Catalyzed
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