Identification of the Jahn–Teller active trichlorosiloxy (SiCl3O) free radical in the gas phase

2020 ◽  
Vol 152 (19) ◽  
pp. 194303
Author(s):  
Tony C. Smith ◽  
Dennis J. Clouthier
Keyword(s):  
Free Radical ◽  
Gas Phase ◽  
Jahn Teller

Structural consequences of the Jahn-Teller theorem. Gas-phase molecular strcture of chromium pentafluoride (CrF5)

1984 ◽  
Vol 88 (10) ◽  
pp. 1935-1936 ◽  
Author(s):  
E. Jean Jacob ◽  
Lise Hedberg ◽  
Kenneth Hedberg ◽  
Harry Davis ◽  
Gary L. Gard
Keyword(s):  
Gas Phase ◽  
Jahn Teller

scholarly journals Cecil Edwin Henry Bawn. 6 November 1908 — 19 September 2003

2021 ◽  
Author(s):  
Richard J. Puddephatt
Keyword(s):  
Physical Chemistry ◽  
Free Radical ◽  
Gas Phase ◽  
Faculty Members ◽  
Radical Reactions ◽  
Polymer Chemistry ◽  
Diverse Group ◽  
High Explosives ◽  
Free Radical Reactions ◽  
The University

Cecil Bawn was a physical chemist with particular expertise in chemical kinetics. Early in his career he made pioneering studies of free radical reactions in the gas phase and, during the war years, on the chemistry of high explosives. From mid career, he was one of the pioneers of polymer chemistry and established and led a strong and diverse group of polymer scientists at the University of Liverpool. He was a private and enigmatic person, with a strong sense of duty. His caring and helpful attitude was greatly appreciated locally by his students and younger faculty members. Nationally, he made outstanding service contributions to physical chemistry and polymer chemistry.

An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

2016 ◽  
Vol 18 (15) ◽  
pp. 10207-10217 ◽  
Author(s):  
Ivan Ljubić ◽  
Antti Kivimäki ◽  
Marcello Coreno
Keyword(s):  
Free Radical ◽  
Gas Phase ◽  
Excitation Spectra ◽  
Core Excitation ◽  
The Core ◽  
Nitroxide Free Radical ◽  
Phase Spectra ◽  
Stable Nitroxide

Core excitation (NEXAFS) C 1s, N 1s, and O 1s gas-phase spectra of stable nitroxide free radical TEMPO and two of its amide-substituted analogues are assigned from the onset of the absorptions to the vicinity of the core-ionization thresholds using the theoretical TDDFT and ΔDFT methods.

Hydroxyl radical initiated oxidation of formic acid on mineral aerosols surface: a mechanistic, kinetic and spectroscopic study

2015 ◽  
Vol 12 (2) ◽  
pp. 236 ◽  
Author(s):  
Cristina Iuga ◽  
C. Ignacio Sainz-Díaz ◽  
Annik Vivier-Bunge
Keyword(s):  
Free Radical ◽  
Formic Acid ◽  
Gas Phase ◽  
Atmospheric Aerosols ◽  
Carbonic Acid ◽  
Radical Reactions ◽  
Acid Molecule ◽  
Formyl Radical ◽  
Volatile Organic ◽  
Silicate Surface

Environmental context The presence of air-borne mineral dust containing silicates in atmospheric aerosols should be considered in any exploration of volatile organic compound chemistry. This work reports the mechanisms, relative energies and kinetics of free-radical reactions with formic acid adsorbed on silicate surface models. We find that silicate surfaces are more likely to act as a trap for organic radicals than to have a catalytic effect on their reactions. Abstract Heterogeneous reactions of atmospheric volatile organic compounds on aerosol particles may play an important role in atmospheric chemistry. Silicate particles are present in air-borne mineral dust in atmospheric aerosols, and radical reactions can be different in the presence of these mineral particles. In this work, we use quantum-mechanical calculations and computational kinetics to explore the reaction of a hydroxyl free radical with a formic acid molecule previously adsorbed on several models of silicate surfaces. We find that the reaction is slower and takes place according to a mechanism that is different than the one in the gas phase. It is especially interesting to note that the reaction final products, which are the formyl radical attached to the cluster surface, and a water molecule, are much more stable than those formed in the gas phase, the overall reaction being highly exothermic in the presence of the surface model. This suggests that the silicate surface is a good trap for the formed formyl radical. In addition, we have noted that, if a second hydroxyl radical approaches the adsorbed formyl radical, the formation of carbonic acid on the silicate surface is a highly exothermic and exergonic process. The carbonic acid molecule remains strongly attached to the surface, thus blocking CO2 formation in the formic acid oxidation reaction. The spectroscopic properties of the systems involved in the reaction have been calculated, and interesting frequency shifts have been identified in the main vibration modes.

scholarly journals Gas phase formation of phenalene via 10π-aromatic, resonantly stabilized free radical intermediates

2020 ◽  
Vol 22 (27) ◽  
pp. 15381-15388
Author(s):  
Long Zhao ◽  
Ralf I. Kaiser ◽  
Wenchao Lu ◽  
Musahid Ahmed ◽  
Artem D. Oleinikov ◽  
...  
Keyword(s):  
High Temperature ◽  
Free Radical ◽  
Gas Phase ◽  
Phase Formation ◽  
Radical Intermediates ◽  
Temperature Conditions ◽  
Combustion Systems ◽  
Circumstellar Environments

1H-Phenalene can be synthesized via the reaction of the 1-naphthyl radical with methylacetylene and allene under high temperature conditions prevalent in carbon-rich circumstellar environments and combustion systems.

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