Nonclassical Aryl Radicals:  Intermediates or Transition States for the Hydrogen Shift Reactions?

1996 ◽  
Vol 61 (12) ◽  
pp. 4111-4114 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Guanghua Liu ◽  
David Moncrieff
Keyword(s):  
Transition States ◽  
Hydrogen Shift ◽  
Aryl Radicals

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Sterically Crowded Heterocycles. X. A New Mechanistic Approach to the Ferricyanide Oxidation of 4,6'-Disubstituted 1-(Pyridin-2'-yl)-2,6-diphenylpyridinium Salts

1999 ◽  
Vol 64 (8) ◽  
pp. 1274-1294 ◽  
Author(s):  
Radek Pohl ◽  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Transition States ◽  
Oxidative Transformation ◽  
Steric Interactions ◽  
Radical Intermediates ◽  
Mechanistic Approach

The oxidations of the title perchlorates, bearing the sterically diverse 6'-substituents (H, Me, Et, i-Pr, n-Bu, t-Bu and Ph) in two series with the same 4-substituents (Ph and t-Bu) lead to pairs of isomeric 3',5-disubstituted (Z)-1'-phenyl-3'-(2-phenylimidazo[1,2-a]pyridin-3-yl)prop-2'- en-1'-ones and 3,6'-disubstituted [5-phenyl-1-(6'-pyridin-2'-yl)-1H-pyrrol-2-yl](phenyl)methanones except where the both variable substituents are t-Bu and then only pyrrolic product is formed. Considering steric interactions of the substituents in some intermediate and/or transition states a multistep mechanism for the oxidative transformation is proposed and supported by model PM3-PECI calculations of some radical intermediates.

Rapid Enthalpy Prediction of Transition States Using Molecular Graph Convolutional Network

AIChE Journal ◽  
2021 ◽  
Author(s):  
Siyuan Gong ◽  
Yutong Wang ◽  
Yajie Tian ◽  
Li Wang ◽  
Guozhu Liu
Keyword(s):  
Molecular Graph ◽  
Transition States ◽  
Convolutional Network
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