The Reactions of Imidazol-2-ylidenes with the Hydrogen Atom:  A Theoretical Study and Experimental Confirmation with Muonium

2003 ◽  
Vol 125 (38) ◽  
pp. 11565-11570 ◽  
Author(s):  
Iain McKenzie ◽  
Jean-Claude Brodovitch ◽  
Paul W. Percival ◽  
Taramatee Ramnial ◽  
Jason A. C. Clyburne
Keyword(s):  
Hydrogen Atom ◽  
Theoretical Study ◽  
Experimental Confirmation

Theoretical study of hydrogen atom adsorbed on carbon-doped BN nanotubes

2006 ◽  
Vol 357 (4-5) ◽  
pp. 369-373 ◽  
Author(s):  
Feng Li ◽  
Yueyuan Xia ◽  
Mingwen Zhao ◽  
Xiangdong Liu ◽  
Boda Huang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Theoretical Study ◽  
Carbon Doped ◽  
Bn Nanotubes

scholarly journals Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

2017 ◽  
Vol 2017 ◽  
pp. 1-5
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Boris Weiss-López ◽  
Ramiro Araya-Maturana
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Theoretical Study ◽  
Computational Study ◽  
Bond Dissociation Enthalpy ◽  
Radical Species ◽  
Anticancer Compounds ◽  
Dissociation Enthalpy ◽  
Polarizable Continuum

The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds.

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

scholarly journals Site-specific hydrogen-atom elimination in photoexcited ethyl radical

2019 ◽  
Vol 10 (26) ◽  
pp. 6494-6502 ◽  
Author(s):  
David V. Chicharro ◽  
Sonia Marggi Poullain ◽  
Alexandre Zanchet ◽  
Aymen Bouallagui ◽  
Alberto García-Vela ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Rydberg State ◽  
Theoretical Study ◽  
Site Specific ◽  
Ethyl Radical

The photochemistry of the ethyl radical following excitation to the 3p Rydberg state is investigated in a joint experimental and theoretical study.

scholarly journals Reaction of the hydrogen atom with nitrous oxide in aqueous solution – pulse radiolysis and theoretical study

RSC Advances ◽  
2017 ◽  
Vol 7 (15) ◽  
pp. 8800-8807 ◽  
Author(s):  
Lukasz Kazmierczak ◽  
Dorota Swiatla-Wojcik ◽  
Marian Wolszczak
Keyword(s):  
Aqueous Solution ◽  
Nitrous Oxide ◽  
Hydrogen Atom ◽  
Pulse Radiolysis ◽  
Theoretical Study ◽  
Reaction Path ◽  
Direct Reaction ◽  
Solvent Models

The UB3LYP/cc-pVTZ computations using three solvent models and pulse radiolysis measurements show predominance of the direct reaction path via [H–ONN]‡ in aqueous solution.

A theoretical study of hydrogen—atom abstraction by methyl radical

Tetrahedron ◽  
1988 ◽  
Vol 44 (24) ◽  
pp. 7621-7625 ◽  
Author(s):  
J.M Lluch ◽  
J Bertran ◽  
J.J Dannenberg
Keyword(s):  
Hydrogen Atom ◽  
Theoretical Study ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radical
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