sp3–sp2vs sp3–sp3C–C Site Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study

2013 ◽  
Vol 136 (1) ◽  
pp. 169-178 ◽  
Author(s):  
Lina Ding ◽  
Naoki Ishida ◽  
Masahiro Murakami ◽  
Keiji Morokuma
Keyword(s):  
Ring Opening ◽  
Dft Study ◽  
Site Selectivity

Effects of alkoxide alteration on the ring-opening polymerization of ε-caprolactone initiated by n-Bu3SnOR: a DFT study

2014 ◽  
Vol 26 (3) ◽  
pp. 695-703 ◽  
Author(s):  
Chanchai Sattayanon ◽  
Watit Sontising ◽  
Wanich Limwanich ◽  
Puttinan Meepowpan ◽  
Winita Punyodom ◽  
...  
Keyword(s):  
Ring Opening ◽  
Ring Opening Polymerization ◽  
Dft Study

Unravelling the Mechanism and Selectivity of the NHC‐catalyzed Three‐Membered Ring‐Opening/Fluorination of Epoxy Enals: A DFT Study

ChemCatChem ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 2919-2925 ◽  
Author(s):  
Yang Wang ◽  
Ling‐Bo Qu ◽  
Yu Lan ◽  
Donghui Wei
Keyword(s):  
Ring Opening ◽  
Membered Ring ◽  
Dft Study

scholarly journals Divergent Reactivity of Indole-Tethered Ynones with Silver(I) and Gold(I) Catalysts: A Combined Synthetic and Computational Study

Synthesis ◽  
2018 ◽  
Vol 50 (24) ◽  
pp. 4829-4836 ◽  
Author(s):  
Jason Lynam ◽  
Richard Taylor ◽  
William Unsworth ◽  
John Liddon ◽  
James Rossi-Ashton ◽  
...  
Keyword(s):  
Ring Opening ◽  
Computational Study ◽  
Dft Study ◽  
Migration Mechanism ◽  
Catalyst Systems

A combined synthetic and computational (DFT) study has been performed to account for the divergent reactivity of indole-tethered ynones when treated with Ag(I) and Au(I) catalysts. The two catalyst systems deliver spirocyclic indolenines and carbazoles, respectively, from the same precursors, with the reaction outcomes believed to be a result of differences in the rates of a key protodemetalation step. A ring-opening/ring-closing isomerisation process is proposed to enable the interconversion of spirocyclic and C-2 annulated indole intermediates, in contrast to the 1,2-migration mechanism tentatively proposed in previous studies.

DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran

2021 ◽  
pp. 108049
Author(s):  
Siddhiben Kediya ◽  
Anu Manhas ◽  
Mohsin Y. Lone ◽  
Prakash C. Jha
Keyword(s):  
Ring Opening ◽  
Dft Study ◽  
Td Dft ◽  
Opening Process

How does HOTf/HFIP Cooperative System Catalyze the Ring‐Opening Reaction of Cyclopropanes? A DFT Study

2020 ◽  
Vol 9 (2) ◽  
pp. 311-316 ◽  
Author(s):  
Yongzhu Zhou ◽  
Rong‐Chao Xue ◽  
Yaqing Feng ◽  
Lei Zhang
Keyword(s):  
Ring Opening ◽  
Dft Study ◽  
Cooperative System ◽  
Ring Opening Reaction

PMLABe Diol Synthesized by Ring-Opening Polymerization of Racemic Benzyl β-Malolactonate Initiated by Rare-Earth Trisborohydride Complexes: An Experimental and DFT Study

2014 ◽  
Vol 20 (44) ◽  
pp. 14387-14402 ◽  
Author(s):  
Cédric G. Jaffredo ◽  
Matthias Schmid ◽  
Iker del Rosal ◽  
Teddy Mevel ◽  
Peter W. Roesky ◽  
...  
Keyword(s):  
Rare Earth ◽  
Ring Opening ◽  
Ring Opening Polymerization ◽  
Dft Study
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