High selective gas-phase rearrangement reaction of TCDD induced by excess electron attachment: Theoretical insight on the decomposition mechanism of one of the most toxic chemical known to science

Chemosphere ◽  
2021 ◽  
Vol 272 ◽  
pp. 129617
Author(s):  
Saba Hadidi ◽  
Farshad Shiri
Keyword(s):  
Gas Phase ◽  
Electron Attachment ◽  
Decomposition Mechanism ◽  
Excess Electron ◽  
Toxic Chemical ◽  
Rearrangement Reaction ◽  
Theoretical Insight

Theoretical insight into the substituent effects on the antioxidant properties of 8-hydroxyquinoline derivatives in gas phase and in polar solvents

2018 ◽  
Vol 96 (5) ◽  
pp. 453-458
Author(s):  
Anes El-Hadj Saïd ◽  
Sidi Mohamed Mekelleche ◽  
Taki-Eddine Ahmed Ardjani
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Antioxidant Properties ◽  
Substituent Effects ◽  
Hydrogen Atom Transfer ◽  
Polar Solvents ◽  
Antioxidant Power ◽  
Theoretical Insight ◽  
Insight Into

The objective of this work is to perform a theoretical analysis of the antioxidant properties of a series of 8-hydroxyquinolines (8-HQs) to rationalize the available experimental results and to design new potent 8-HQ derivatives. The study was carried out in gas phase and in methanol at the DFT/B3LYP/ 6-311++G(d,p) computational level. The formation of stable ArO• radicals is discussed on the basis of different mechanisms, namely, hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and single proton loss electron transfer (SPLET). The obtained results show that the HAT mechanism is, thermodynamically, more favoured in gas phase, whereas the SPLET pathway is more favoured in polar solvents. The calculated thermochemical descriptors allow classification of the antioxidant power of the studied compounds.

scholarly journals Theoretical Study of Sigmatropic Rearrangement of Cycloprop-2-en-1-ol and its Fluorine Derivatives: Pericyclic or Pseudopericyclic Character from NICS and LLPE

2019 ◽  
Vol 31 (3) ◽  
pp. 597-601
Author(s):  
A. Sangeetha ◽  
A. Thaminum Ansari ◽  
Jebakumar Jeevanandam ◽  
S. Jayaprakash
Keyword(s):  
Oxygen Atom ◽  
Gas Phase ◽  
Energy Barrier ◽  
Fluorine Atom ◽  
Theoretical Study ◽  
Lone Pair ◽  
Sigmatropic Rearrangement ◽  
Nucleus Independent Chemical Shift ◽  
Lone Pair Electron ◽  
Rearrangement Reaction

Sigmatropic rearrangement reaction of cycloprop-2-en-1-ol and its fluorine derivatives has been studied theoretically in gas phase and its energy barrier has been calculated. Nucleus-independent chemical shift (NICS) shows sigmatropic rearrangement of cycloprop-2-en-1-ol is pericyclic in nature whereas fluorine derivatives show pseudopericyclic and pericyclic nature. Substitution of fluorine atom at ring is found to increase the energy barrier for –OH migration, while substitution at oxygen atom reduces the barrier. To know the involvement of lone pair of electrons during the reaction, lone pair electron present on oxygen atom is locked by hydrogen bonding. CR-CCSD(T)/6-311+G** levels are used to study the reactions more accurately.

Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides

2019 ◽  
Vol 21 (17) ◽  
pp. 8925-8932 ◽  
Author(s):  
Yan Zhang ◽  
Jiayue Wang ◽  
Songqiu Yang
Keyword(s):  
Electron Attachment ◽  
Excess Electron ◽  
Water Molecules ◽  
Effect Of Water ◽  
Notable Effect ◽  
Excess Electrons

As excess electrons are vertically attached to aqueous deoxyribonucleosides, ∼50% of excess electrons would be delocalized over the water molecules.

Kinetics of low energy electron attachment to some fluorinated alcohols in the gas phase

2014 ◽  
Vol 591 ◽  
pp. 282-286 ◽  
Author(s):  
K. Wnorowski ◽  
J. Wnorowska ◽  
J. Kopyra ◽  
B. Michalczuk ◽  
I. Szamrej ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Attachment ◽  
Low Energy ◽  
Energy Electron ◽  
Fluorinated Alcohols ◽  
Low Energy Electron ◽  
Kinetics Of

Electron attachment to gas-phase cubane (C8H8)

2004 ◽  
Vol 134 (2-3) ◽  
pp. 191-194
Author(s):  
Alberto Modelli ◽  
Hans-Dieter Martin
Keyword(s):  
Gas Phase ◽  
Electron Attachment
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