scholarly journals High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

2017 ◽  
Vol 147 (15) ◽  
pp. 152704 ◽  
Author(s):  
Thanh Lam Nguyen ◽  
John F. Stanton
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
High Level

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26559-26568 ◽  
Author(s):  
Angappan Mano Priya ◽  
Gisèle El Dib ◽  
Lakshmipathi Senthilkumar ◽  
Chantal Sleiman ◽  
Alexandre Tomas ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
First Time ◽  
Kinetics Of

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone with OH as a function of temperature. The atmospheric implications are discussed.

The proton-bound complex Cl−⋯H-CCl3: A high-level theoretical study

2007 ◽  
Vol 267 (1-3) ◽  
pp. 308-314 ◽  
Author(s):  
P. Botschwina ◽  
R. Oswald ◽  
V. Dyczmons
Keyword(s):  
Theoretical Study ◽  
High Level

The addition of methanol to Criegee intermediates

2019 ◽  
Vol 21 (32) ◽  
pp. 17760-17771 ◽  
Author(s):  
Gustavo J. R. Aroeira ◽  
Adam S. Abbott ◽  
Sarah N. Elliott ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Experimental Results ◽  
Kinetic Rate ◽  
Criegee Intermediates ◽  
Kinetic Rate Constants ◽  
High Level

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

scholarly journals Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids: Exploring Secondary Antioxidant Activity

Antioxidants ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 674
Author(s):  
Roger Monreal-Corona ◽  
Jesse Biddlecombe ◽  
Angela Ippolito ◽  
Nelaine Mora-Diez
Keyword(s):  
Antioxidant Activity ◽  
Electron Transfer ◽  
Rate Constant ◽  
Thermodynamic Stability ◽  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Single Electron Transfer ◽  
Coordination Numbers ◽  
Ph Conditions

The thermodynamic stability of twenty-nine Fe(III) complexes with various deprotonated forms of lipoic (LA) and dihydrolipoic (DHLA) acids, with coordination numbers 4, 5 and 6, is studied at the M06(SMD)/6-31++G(d,p) level of theory in water under physiological pH conditions at 298.15 K. Even though the complexes with LA- are more stable than those with DHLA−, the most thermodynamically stable Fe(III) complexes involve DHLA2−. The twenty-four exergonic complexes are used to evaluate the secondary antioxidant activity of DHLA and LA relative to the Fe(III)/Fe(II) reduction by O2•− and ascorbate. Rate constants for the single-electron transfer (SET) reactions are calculated. The thermodynamic stability of the Fe(III) complexes does not fully correlate with the rate constant of their SET reactions, but more exergonic complexes usually exhibit smaller SET rate constants. Some Cu(II) complexes and their reduction to Cu(I) are also studied at the same level of theory for comparison. The Fe(III) complexes appear to be more stable than their Cu(II) counterparts. Relative to the Fe(III)/Fe(II) reduction with ascorbate, DHLA can fully inhibit the formation of •OH radicals, but not by reaction with O2•−. Relative to the Cu(II)/Cu(I) reduction with ascorbate, the effects of DHLA are moderate/high, and with O2•− they are minor. LA has minor to negligible inhibition effects in all the cases considered.

scholarly journals Radiation forces study of a Laguerre Gaussian beam type TEM∗01 on a dielectric sphere in the Rayleigh scattering regime

DYNA ◽  
2019 ◽  
Vol 86 (210) ◽  
pp. 187-193
Author(s):  
Darby Paez Amaya ◽  
Martha Lucía Molina Prado ◽  
Néstor Alonso Arias Hernández
Keyword(s):  
Rayleigh Scattering ◽  
Theoretical Study ◽  
Optical Tweezer ◽  
Phenomenological Analysis ◽  
Dielectric Sphere ◽  
Radiation Forces ◽  
Linearly Polarized ◽  
Beam Type ◽  
High Level ◽  
Mode Tem

From the invention of the Optical Tweezer (OT) in 1986, these devices have been considered as high-level tools for research in the areas such as biology and microbiology. A theoretical study obtaining equations for gradient and scattering forces that exert an OT when the illumination beam is a doughnut-shaped mode TEM∗01 linearly polarized is realized. This work focuses on the behavior of radiation forces on a dielectric sphere in the Rayleigh regime. In order to facilitate the phenomenological analysis of the behavior of the radiation forces a graphical user interface is created.

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