Theoretical Study of the Hydrogen Abstraction of Substituted Phenols by Nitrogen Dioxide as a Source of HONO

2014 ◽  
Vol 118 (46) ◽  
pp. 11002-11014 ◽  
Author(s):  
Abraham Shenghur ◽  
Kevin H. Weber ◽  
Nhan D. Nguyen ◽  
Watit Sontising ◽  
Fu-Ming Tao
Keyword(s):  
Nitrogen Dioxide ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Substituted Phenols

Theoretical study of hydrogen abstraction from quadricyclane by small radicals

2021 ◽  
Vol 1200 ◽  
pp. 113232
Author(s):  
Wen-Hui Kong ◽  
Yi-Wei Li ◽  
Jing-Bo Wang ◽  
Xiang-Yuan Li
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction

Theoretical study of the reaction of the ethynyl radical with ammonia (C2H + NH3): hydrogen abstraction versus condensation

2004 ◽  
Vol 6 (16) ◽  
pp. 4111 ◽  
Author(s):  
Hue Minh Thi Nguyen ◽  
Shaun Avondale Carl ◽  
Jozef Peeters ◽  
Minh Tho Nguyen
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Ethynyl Radical

scholarly journals Reactions of Substituted Phenols with Nitrogen Dioxide. Rearrangements and Addition Reactions of Nitrodienones.

1998 ◽  
Vol 52 ◽  
pp. 2-10 ◽  
Author(s):  
Michael P. Hartshorn ◽  
Derek Pletcher ◽  
Xiaoxin Qiao ◽  
Robert A. Pascal, Jr. ◽  
Allen J. Bard ◽  
...  
Keyword(s):  
Nitrogen Dioxide ◽  
Addition Reactions ◽  
Substituted Phenols

Theoretical study of a series of phenol derivatives: molecular properties vs. cytotoxicity

2017 ◽  
Vol 10 (2) ◽  
pp. 91-95 ◽  
Author(s):  
Martin Michalík ◽  
Lívia Sádecká ◽  
Vladimír Lukeš
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Leukemia Cell ◽  
Cell Toxicity ◽  
Substituted Phenols ◽  
Phenol Derivatives ◽  
Simple Geometry ◽  
Experimental Leukemia ◽  
Geometry Parameter

AbstractThe quantum chemical calculations using DFT were performed for 2-alkyl-4X and 2,6-dialkyl-4-X substituted phenols. Based on the optimal geometries the bond dissociation enthalpies (BDEs), proton enthalpies (PAs) and the lipophilicities were computed. Additionally, simple geometry parameter was found correlating well with experimental leukemia cell toxicity of substituted phenols. Next, we have found no linear dependence between PA or BDE values and log1/C values in gas phase or in water despite the radical toxicity mechanism proposed in the literature.

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 2. Reaction of Methanol with Chlorine and Bromine Atoms

1998 ◽  
Vol 102 (46) ◽  
pp. 9230-9243 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of
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