Thermodynamic Control in Ion Radical Cleavages through Out-of-Cage Diffusion of Products. Dynamics of C−C Fragmentation in Cation Radicals oftert-Butylated NADH Analogues and Other Ion Radicals

1996 ◽  
Vol 118 (16) ◽  
pp. 3938-3945 ◽  
Author(s):  
Agnès Anne ◽  
Sylvie Fraoua ◽  
Jacques Moiroux ◽  
Jean-Michel Savéant
Keyword(s):  
Thermodynamic Control ◽  
Cation Radicals ◽  
Cage Diffusion

Stereodivergent Alkyne Hydrofluorination Using a Simple Practical Reagent

2020 ◽  
Author(s):  
Rui Guo ◽  
Xiaotian Qi ◽  
Hengye Xiang ◽  
Paul Geaneoates ◽  
Ruihan Wang ◽  
...  
Keyword(s):  
Bond Formation ◽  
Biologically Active ◽  
Dft Studies ◽  
Thermodynamic Control ◽  
Important Goal ◽  
Peptide Bonds ◽  
Metal Free ◽  
Vinyl Cation ◽  
E And Z Isomers ◽  
Vinyl Fluorides

Vinyl fluorides play an important role in drug development as they serve as bioisosteres for peptide bonds and are found in a range of biologically active molecules. The discovery of safe, general and practical procedures to prepare vinyl fluorides remains an important goal and challenge for synthetic chemistry. Here we introduce an inexpensive and easily-handled reagent and report simple, scalable, and metal-free protocols for the regioselective and stereodivergent hydrofluorination of alkynes to access both the E and Z isomers of vinyl fluorides. These conditions were suitable for a diverse collection of alkynes, including several highly-functionalized pharmaceutical derivatives. Mechanistic and DFT studies support C–F bond formation through a vinyl cation intermediate, with the (E)- and (Z)-hydrofluorination products forming under kinetic and thermodynamic control, respectively.<br>

scholarly journals Computational exploration of heterometal substitution into the decaniobate framework, [Nb10O28]6−

2021 ◽  
Author(s):  
C. André Ohlin
Keyword(s):  
Spin State ◽  
Thermodynamic Control ◽  
Computational Exploration

The relative energetics of isomers of [MzNb9O28]11−z− is investigated computationally; new synthetic targets are identified, thermodynamic control is discussed, and prediction of spin state is investigated.

scholarly journals Mechanism of loss of thermodynamic control in mitochondria due to hyperthyroidism and temperature.

1992 ◽  
Vol 267 (22) ◽  
pp. 15348-15355
Author(s):  
S Luvisetto ◽  
I Schmehl ◽  
E Intravaia ◽  
E Conti ◽  
G.F. Azzone
Keyword(s):  
Thermodynamic Control

Azacalix[4]arene cation radicals: spin-delocalised doublet- and triplet-ground states observed in the macrocyclic m-phenylene system connected with nitrogen atoms

2008 ◽  
pp. 2812 ◽  
Author(s):  
Koichi Ishibashi ◽  
Hirohito Tsue ◽  
Naoko Sakai ◽  
Satoshi Tokita ◽  
Kazuhiro Matsui ◽  
...  
Keyword(s):  
Ground States ◽  
Cation Radicals
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