Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach

2008 ◽  
Vol 10 (47) ◽  
pp. 7139 ◽  
Author(s):  
Ahmed M. El-Nahas ◽  
John M. Simmie ◽  
Maria V. Navarro ◽  
Joseph W. Bozzelli ◽  
Gráinne Black ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Kinetics Of

Mechanism and Kinetics of the Reaction of OH Radicals with Glyoxal and Methylglyoxal: A Quantum Chemistry+CVT/SCT Approach

ChemPhysChem ◽  
2004 ◽  
Vol 5 (9) ◽  
pp. 1379-1388 ◽  
Author(s):  
Annia Galano ◽  
J. Raúl Alvarez-Idaboy ◽  
Ma. Esther Ruiz-Santoyo ◽  
Annik Vivier-Bunge
Keyword(s):  
Quantum Chemistry ◽  
Oh Radicals ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Quantum chemistry and TST study of the mechanism and kinetics of the butadiene and isoprene reactions with mercapto radicals

2008 ◽  
Vol 344 (3) ◽  
pp. 273-280 ◽  
Author(s):  
Misaela Francisco-Márquez ◽  
J. Raul Alvarez-Idaboy ◽  
Annia Galano ◽  
Annik Vivier-Bunge
Keyword(s):  
Quantum Chemistry ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Quantum Chemistry and Computational Kinetics of the Reaction between OH Radicals and Formaldehyde Adsorbed on Small Silica Aerosol Models

2008 ◽  
Vol 112 (12) ◽  
pp. 4590-4600 ◽  
Author(s):  
Cristina Iuga ◽  
Annik Vivier-Bunge ◽  
Alfonso Hernández-Laguna ◽  
C. Ignacio Sainz-Díaz
Keyword(s):  
Quantum Chemistry ◽  
Oh Radicals ◽  
Kinetics Of

Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry

2017 ◽  
Vol 1 (4) ◽  
pp. 227-235 ◽  
Author(s):  
Sarah Khanniche ◽  
Florent Louis ◽  
Laurent Cantrel ◽  
Ivan Černušák
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Oh Radical ◽  
Iodic Acid ◽  
Mechanism And Kinetics ◽  
Kinetics Of

scholarly journals Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(III) complex I: Synthesis, spectroscopy and static quantum chemistry

2021 ◽  
Author(s):  
Matthias Dorn ◽  
Jens Kalmbach ◽  
Pit Boden ◽  
Ayla Kruse ◽  
Chahinez Dab ◽  
...  
Keyword(s):  
Excited State ◽  
Transition Metal ◽  
Quantum Chemistry ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Complex I ◽  
Ligand Field ◽  
Earth Abundant ◽  
Long Time ◽  
Kinetics Of

In spite of intense, recent research efforts, luminescent transition metal complexes with Earth-abundant metals are still very rare owing to the small ligand field splitting of 3d transition metal complexes...

Quantum Chemistry Modeling of Luminescence Kinetics of Ag Nanoclusters Dispersed in Glass Host

2013 ◽  
Vol 117 (15) ◽  
pp. 7796-7800 ◽  
Author(s):  
Mikhail V. Shestakov ◽  
Ngo T. Cuong ◽  
Victor K. Tikhomirov ◽  
Minh T. Nguyen ◽  
Liviu F. Chibotaru ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Glass Host ◽  
Luminescence Kinetics ◽  
Chemistry Modeling ◽  
Ag Nanoclusters ◽  
Kinetics Of

scholarly journals Formation, Photophysics, Photochemistry and Quantum Chemistry of the Out-of-Plane Metalloporphyrins

2017 ◽  
Vol 45 (1) ◽  
pp. 29-36 ◽  
Author(s):  
Zsolt Valicsek ◽  
Melitta P. Kiss ◽  
Melinda A. Fodor ◽  
Muhammad Imran ◽  
Ottó Horváth
Keyword(s):  
Complex Formation ◽  
Quantum Chemistry ◽  
Coordination Compounds ◽  
Central Atom ◽  
Borderline Case ◽  
Metal Center ◽  
Out Of Plane ◽  
Photochemical Properties ◽  
Kinetics Of

Abstract Among the complexes of porphyrins, special attention has been paid to those possessing out-of-plane (OOP) structures, for the formation of which the size, as well as the coordinative character of the metal center are responsible. In these coordination compounds, the central atom cannot fit coplanarly into the cavity of the ligand, hence, it is located above the porphyrin plane, distorting it. Equilibria and kinetics of the complex formation, spectrophotometric, photophysical and primary photochemical properties of post-transition and lanthanide OOP metalloporphyrins were investigated, in addition electronic structural calculations were performed; hence, the general OOP characteristics were determined.Meanwhile, few doubtful questions have attempted to be answered concerning the categorization of metalloporphyrins, the borderline case complexes and hyperporphyrins.

Direct observations of radiation-enhanced transformations in glass

1983 ◽  
Vol 41 ◽  
pp. 354-355
Author(s):  
J. F. DeNatale ◽  
D. G. Howitt
Keyword(s):  
Glass Matrix ◽  
Diffusion Mechanism ◽  
Bubble Formation ◽  
Silicate Glasses ◽  
Phase Decomposition ◽  
Direct Observations ◽  
Thin Foils ◽  
Oxygen Bubble ◽  
Electron Energy Loss ◽  
Kinetics Of

The electron irradiation of silicate glasses containing metal cations produces various types of phase separation and decomposition which includes oxygen bubble formation at intermediate temperatures figure I. The kinetics of bubble formation are too rapid to be accounted for by oxygen diffusion but the behavior is consistent with a cation diffusion mechanism if the amount of oxygen in the bubble is not significantly different from that in the same volume of silicate glass. The formation of oxygen bubbles is often accompanied by precipitation of crystalline phases and/or amorphous phase decomposition in the regions between the bubbles and the detection of differences in oxygen concentration between the bubble and matrix by electron energy loss spectroscopy cannot be discerned (figure 2) even when the bubble occupies the majority of the foil depth.The oxygen bubbles are stable, even in the thin foils, months after irradiation and if van der Waals behavior of the interior gas is assumed an oxygen pressure of about 4000 atmospheres must be sustained for a 100 bubble if the surface tension with the glass matrix is to balance against it at intermediate temperatures.

Sign in / Sign up

Export Citation Format

Share Document