A Theoretical Study of OH and OCH3 Free Radical Adsorption on a Nanosized Tube of BC2N

2013 ◽  
Vol 24 (4) ◽  
pp. 1011-1020 ◽  
Author(s):  
Ali Ahmadi Peyghan ◽  
Mohammad Bigdeli Tabar ◽  
Sirous Yourdkhani
Keyword(s):  
Free Radical ◽  
Theoretical Study ◽  
Radical Adsorption

Experimental and Theoretical Study of the Self-Initiation Reaction of Methyl Acrylate in Free-Radical Polymerization

2018 ◽  
Vol 57 (2) ◽  
pp. 532-539 ◽  
Author(s):  
Hossein Riazi ◽  
Ahmad A. Shamsabadi ◽  
Michael C. Grady ◽  
Andrew M. Rappe ◽  
Masoud Soroush
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Methyl Acrylate ◽  
Theoretical Study ◽  
Free Radical Polymerization ◽  
The Self ◽  
Initiation Reaction

A theoretical study on the kinetics for ethanol reaction with formyl radical

2021 ◽  
Vol 11 (1) ◽  
pp. 38-43
Author(s):  
Nguyen Trong Nghia ◽  
Nguyen Duc Trung ◽  
Tran Thi Thoa ◽  
Phan Thi Thuy
Keyword(s):  
Free Radical ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constant ◽  
Energy Surface ◽  
Theoretical Study ◽  
Single Point ◽  
Renewable Fuels ◽  
Potential Energy Surface Calculation ◽  
Surface Calculation

C2H5OH is one of important renewable fuels. The mechanism for the C2H5OH + HCO reaction has been investigated by a potential energy surface calculation at the B3LYP/aug-cc-pVTZ (optimization) and CCSD(T)/cc-pVTZ (single-point) levels. Our results show that the HCO free radical can abstract the H atoms in the OH group giving CH3CH2O + CH2O or in the CH2 group giving CH3CHOH + CH2O. The rate constant results by TST calculations considering tunneling corrections show that the second pathway is dominate in all the calculation temperature range of 300-2000K.

A Theoretical Study of the Stevens Rearrangement of Methylammonium Methylide and Methylammonium Formylmethylide

1993 ◽  
Vol 46 (9) ◽  
pp. 1375 ◽  
Author(s):  
GL Heard ◽  
KE Frankcombe ◽  
BF Yates
Keyword(s):  
Free Radical ◽  
Theoretical Study ◽  
Energy Difference ◽  
Reaction Pathways ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Radical Process ◽  
Stevens Rearrangement ◽  
Semi Empirical ◽  
Free Radical Process

Ab initio and semi-empirical molecular orbital theory has been used to study the reaction pathways of the Stevens rearrangement of the prototype methylammonium methylide and methylammonium formylmethylide . For both reactions, the stepwise (free radical) process is predicted to require less energy than the concerted rearrangement (in accordance with experimental suggestions). With inclusion of electron correlation, the energy difference between these pathways is reduced; however, for the smaller system at the CCSD/6-31G(d) level of theory, the free radical process is still favoured by over 180 kJ mol-1. For both systems, the concerted transition structures for the pericyclic mechanisms reveal that some amount of bonding is retained in these formally symmetry-forbidden processes.

scholarly journals Phenylpropanoid Glycoside Analogues: Enzymatic Synthesis, Antioxidant Activity and Theoretical Study of Their Free Radical Scavenger Mechanism

PLoS ONE ◽  
2011 ◽  
Vol 6 (6) ◽  
pp. e20115 ◽  
Author(s):  
Agustín López-Munguía ◽  
Yanet Hernández-Romero ◽  
José Pedraza-Chaverri ◽  
Alfonso Miranda-Molina ◽  
Ignacio Regla ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Free Radical ◽  
Enzymatic Synthesis ◽  
Theoretical Study ◽  
Free Radical Scavenger ◽  
Radical Scavenger ◽  
Phenylpropanoid Glycoside

scholarly journals Theoretical study on electron-free radical collisions: An application to SiH and SiF

2002 ◽  
Vol 66 (6) ◽  
Author(s):  
M.-T. Lee ◽  
M. F. Lima ◽  
Antonio M. C. Sobrinho ◽  
I. Iga
Keyword(s):  
Free Radical ◽  
Theoretical Study

scholarly journals An experimental and theoretical study of the Ã2A″Π–X̃2A′ band system of the jet-cooled HBBr/DBBr free radical

2016 ◽  
Vol 144 (23) ◽  
pp. 234309 ◽  
Author(s):  
Mohammed Gharaibeh ◽  
Dennis J. Clouthier ◽  
Riccardo Tarroni
Keyword(s):  
Free Radical ◽  
Theoretical Study ◽  
Band System
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