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 The 3s versus 3p Rydberg state photodissociation dynamics of the ethyl radical

2019 ◽  
Vol 21 (41) ◽  
pp. 23017-23025 ◽  
Author(s):  
Sonia Marggi Poullain ◽  
David V. Chicharro ◽  
Alexandre Zanchet ◽  
Luis Rubio-Lago ◽  
Alberto García-Vela ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Rydberg State ◽  
Rydberg States ◽  
Electronic Structure Calculations ◽  
Velocity Map Imaging ◽  
Ethyl Radical ◽  
Structure Calculations

Photodissociation dynamics of the ethyl radical from the 3s vs. 3p Rydberg states studied by velocity map imaging and ab initio electronic structure calculations.

Photochemistry of Group V ethyl-containing systems: enhancing hydrogen-atom production via 248-nm ethyl radical photolysis

1992 ◽  
Vol 96 (17) ◽  
pp. 7048-7051
Author(s):  
Xiaodong Xu ◽  
Zhongrui Wang ◽  
Jeffrey L. Brum ◽  
Yu Fong Yen ◽  
Subhash Deshmukh ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Group V ◽  
Ethyl Radical

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

The reaction of hydrogen atoms with ethylene

1970 ◽  
Vol 316 (1527) ◽  
pp. 575-591 ◽  
Keyword(s):  
Hydrogen Atom ◽  
Rate Constant ◽  
Recombination Reaction ◽  
Methyl Radicals ◽  
Methyl Radical ◽  
Hydrogen Atoms ◽  
Ethyl Radical ◽  
Cracking Reaction ◽  
Computer Calculations ◽  
First Time

A detailed study has been made of the products from the reaction between hydrogen atoms and ethylene in a discharge-flow system at 290 ± 3 K. Total pressures in the range 8 to 16 Torr (1100 to 2200 Nm -2 ) of argon were used and the hydrogen atom and ethylene flow rates were in the ranges 5 to 10 and 0 to 20 μ mol s -1 , respectively. In agreement with previous work, the main products are methane and ethane ( ~ 95%) together with small amounts of propane and n -butane, measurements of which are reported for the first time. A detailed mechanism leading to formation of all the products is proposed. It is shown that the predominant source of ethane is the recombination of two methyl radicals, the rate of recombination of a hydrogen atom with an ethyl radical being negligible in comparison with the alternative, cracking reaction which produces two methyl radicals. A set of rate constants for the elementary steps in this mechanism has been derived with the aid of computer calculations, which gives an excellent fit with the experimental results. In this set, the values of the rate constant for the addition of a hydrogen atom to ethylene are at the low end of the range of previously measured values but are shown to lead to a more reasonable value for the rate constant of the cracking reaction of a hydrogen atom with an ethyl radical. It is shown that the recombination reaction of a hydrogen atom with a methyl radical, the source of methane, is close to its third-order region.

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

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
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