A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

2015 ◽  
Vol 142 (12) ◽  
pp. 124312 ◽  
Author(s):  
Trong-Nghia Nguyen ◽  
Raghunath Putikam ◽  
M. C. Lin
Keyword(s):  
Transition States ◽  
Insertion Reactions ◽  
Criegee Intermediates ◽  
Decay Path

Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity

2017 ◽  
Vol 19 (23) ◽  
pp. 15073-15083 ◽  
Author(s):  
Qiangli Zhao ◽  
Fengyi Liu ◽  
Weina Wang ◽  
Chunying Li ◽  
Jian Lü ◽  
...  
Keyword(s):  
Interatomic Distance ◽  
Transition States ◽  
Spin Population ◽  
Criegee Intermediates ◽  
Alkylperoxy Radicals

Methyl substituents tune ΔE and ΔG, thereby exhibiting correlations with spin population, interatomic distance, E(2) and NPA charges in their transition states.

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
Sign in / Sign up

Export Citation Format

Share Document