scholarly journals Computational Study of Hydrogen Shifts and Ring-Opening Mechanisms in α-Pinene Ozonolysis Products

2015 ◽  
Vol 119 (46) ◽  
pp. 11366-11375 ◽  
Author(s):  
Theo Kurtén ◽  
Matti P. Rissanen ◽  
Kasper Mackeprang ◽  
Joel A. Thornton ◽  
Noora Hyttinen ◽  
...  
Keyword(s):  
Ring Opening ◽  
Computational Study ◽  
Hydrogen Shifts

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.

Computational study of the ring opening mechanism of substituted temolozolomide, TMZ-R (R = Cl, OH, CF3) in water solvent

2019 ◽  
Vol 732 ◽  
pp. 136651
Author(s):  
Romain Mavudila ◽  
Jules Tshishimbi Muya ◽  
Chung Hoeil ◽  
Okuma Emile Kasende
Keyword(s):  
Ring Opening ◽  
Computational Study ◽  
Water Solvent

Sulfoxide-Induced Stereoselection in [1,5]-Sigmatropic Hydrogen Shifts of Vinylallenes. A Computational Study

2007 ◽  
Vol 72 (7) ◽  
pp. 2617-2624 ◽  
Author(s):  
Olalla Nieto Faza ◽  
Carlos Silva López ◽  
Angel R. de Lera
Keyword(s):  
Computational Study ◽  
Hydrogen Shifts

Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines

2008 ◽  
Vol 73 (14) ◽  
pp. 5481-5488 ◽  
Author(s):  
Sven Mangelinckx ◽  
Veronique Van Speybroeck ◽  
Peter Vansteenkiste ◽  
Michel Waroquier ◽  
Norbert De Kimpe
Keyword(s):  
Ring Opening ◽  
Computational Study
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