Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 6 of 6
Full-Text Articles in Physical Sciences and Mathematics
Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Adam Trevitt
The Gn test sets(1) of accurate (uncertainty ≤ 1 kcal mol–1 ≈ 4 kJ mol–1) experimental data are widely employed in the development and assessment of quantum chemistry procedures. However, while all the data in the Gn sets nominally carry a sub-kcal mol–1 uncertainty, several of the experimental values show uncharacteristically large discrepancies when compared with values determined by high-level theoretical calculations. One of these questionable values is the adiabatic ionization energy (IE) of B2F4, for which the theoretical values calculated, for example, with the high-level G2 (1133.9, kJ mol–1),(1b) G3 (1135.4 kJ mol–1),(2) and G4 (1127.2 kJ mol–1)(3) procedures …
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Adam Trevitt
This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C4H2) with the propargyl radical (C •H2CCH) and the reaction of acetylene (C 2H2) with the i-C5H3 (CH 2CCCC•H) and n-C5H3 (CHCC •HCCH) radicals. A detailed G3SX-level C7H 5 energy surface demonstrates that the C3H3 + C4H2 and C5H3 + C2H 2 addition reactions proceed with moderate barriers, on the order of 10 to 15 kcal mol-1, and form activated open-chain C 7H5 species that can isomerize to the fulvenallenyl radical with the highest barrier still significantly below the entrance channel …
Products Of The Benzene + O(3p) Reaction, Craig A. Taatjes, David L. Osborn, Talitha M. Selby, Giovanni Meloni, Adam J. Trevitt, Evgeny Epifanovsky, Anna I. Krylov, Baptiste Sirjean, Enoch Dames, Hai Wang
Products Of The Benzene + O(3p) Reaction, Craig A. Taatjes, David L. Osborn, Talitha M. Selby, Giovanni Meloni, Adam J. Trevitt, Evgeny Epifanovsky, Anna I. Krylov, Baptiste Sirjean, Enoch Dames, Hai Wang
Adam Trevitt
No abstract provided.
Reaction Of The C2h Radical With 1-Butyne (C4h6): Low Temperature Kinetics And Isomer-Specific Product Detection, Satchin Soorkia, Adam J. Trevitt, Talitha M. Selby, David L. Osborn, Craig A. Taatjes, Kevin R. Wilson, Stephen R. Leone
Reaction Of The C2h Radical With 1-Butyne (C4h6): Low Temperature Kinetics And Isomer-Specific Product Detection, Satchin Soorkia, Adam J. Trevitt, Talitha M. Selby, David L. Osborn, Craig A. Taatjes, Kevin R. Wilson, Stephen R. Leone
Adam Trevitt
No abstract provided.
Reactions Of The Cn Radical With Benzene And Toluene: Product Detection And Low-Temperature Kinetics, Adam J. Trevitt, Fabien Goulay, Craig A. Taatjes, David L. Osborn, Stephen R. Leone
Reactions Of The Cn Radical With Benzene And Toluene: Product Detection And Low-Temperature Kinetics, Adam J. Trevitt, Fabien Goulay, Craig A. Taatjes, David L. Osborn, Stephen R. Leone
Adam Trevitt
Low-temperature rate coefficients are measured for the CN + benzene and CN + toluene reactions using the pulsed Laval nozzle expansion technique coupled with laser-induced fluorescence detection. The CN + benzene reaction rate coefficient at 105, 165, and 295 K is found to be relatively constant over this temperature range, (3.9−4.9) × 10−10 cm3 molecule−1 s−1. These rapid kinetics, along with the observed negligible temperature dependence, are consistent with a barrierless reaction entrance channel and reaction efficiencies approaching unity. The CN + toluene reaction is measured to have a rate coefficient of 1.3 × 10−10 cm3 molecule−1 s−1 at 105 …
Reactions Of Simple And Peptidic Alpha-Carboxylate Radical Anions With Dioxygen In The Gas Phase, Tony Ly, Benjamin B. Kirk, Pramesh I. Hettiarachchi, Berwyck L. Poad, Adam J. Trevitt, Gabriel Da Silva, Stephen J. Blanksby
Reactions Of Simple And Peptidic Alpha-Carboxylate Radical Anions With Dioxygen In The Gas Phase, Tony Ly, Benjamin B. Kirk, Pramesh I. Hettiarachchi, Berwyck L. Poad, Adam J. Trevitt, Gabriel Da Silva, Stephen J. Blanksby
Adam Trevitt
α-Carboxylate radical anions are potential reactive intermediates in the free radical oxidation of biological molecules (e.g., fatty acids, peptides and proteins). We have synthesised well-defined α-carboxylate radical anions in the gas phase by UV laser photolysis of halogenated precursors in an ion-trap mass spectrometer. Reactions of isolated acetate (CH2CO 2-) and 1-carboxylatobutyl (CH3CH 2CH2CHCO2-) radical anions with dioxygen yield carbonate (CO3-) radical anions and this chemistry is shown to be a hallmark of oxidation in simple and alkyl-substituted cross-conjugated species. Previous solution phase studies have shown that Cα-radicals in peptides, formed from free radical damage, combine with dioxygen to form …