Reaction Barrier

2016 ◽  
Author(s):  
Keith J. Laidler
Keyword(s):  
Reaction Barrier

Promotion of boron diffusion and gettering by employing thin Al2O3 layer as a reaction barrier

2021 ◽  
Vol 32 (7) ◽  
pp. 8205-8212
Author(s):  
Zhen Zhang ◽  
Ning Yang ◽  
Minglei Lu ◽  
Xiao Yuan ◽  
Xiaojun Ye ◽  
...  
Keyword(s):  
Boron Diffusion ◽  
Al2o3 Layer ◽  
Reaction Barrier

Evaluation of reaction barrier compensating coatings on SCS-6 fibers in Ti-24Al-11Nb(at%) composites

1995 ◽  
Vol 5 (7) ◽  
pp. 951-974 ◽  
Author(s):  
Thomas D. McGarry ◽  
Marek-Jerzy Pindera ◽  
Franklin E. Wawner
Keyword(s):  
Reaction Barrier

scholarly journals Conformer-specific [1,2]H-tunnelling in captodatively-stabilized cyanohydroxycarbene (NC–C̈–OH)

2019 ◽  
Vol 10 (3) ◽  
pp. 802-808 ◽  
Author(s):  
André K. Eckhardt ◽  
Frederik R. Erb ◽  
Peter R. Schreiner
Keyword(s):  
Reaction Barrier

Trans-Cyanohydroxycarbene undergoes conformer-specific [1,2]H-tunnelling to cyanoformaldehyde through the highest penetrated reaction barrier of 33.3 kcal mol−1reported to date.

Determination of silicon point defect parameters and reaction barrier energies from gold diffusion experiments

1995 ◽  
Vol 77 (3) ◽  
pp. 1320-1322 ◽  
Author(s):  
K. Ghaderi ◽  
G. Hobler ◽  
M. Budil ◽  
L. Mader ◽  
H. J. Schulze
Keyword(s):  
Point Defect ◽  
Reaction Barrier ◽  
Gold Diffusion

DENSITY FUNCTIONAL THEORY STUDY ON THE MECHANISM OF TRIMETHYLAMINE-CATALYZED BAYLIS–HILLMAN REACTION

2010 ◽  
Vol 09 (supp01) ◽  
pp. 65-75 ◽  
Author(s):  
JING LI ◽  
WAN-YI JIANG
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
Polarizable Continuum Model ◽  
Functional Theory ◽  
Reaction Barrier ◽  
Hydrogen Shift ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Polarizable Continuum

The trimethylamine-catalyzed Baylis–Hillman reaction of formaldehyde and vinylaldehyde has been studied with the density functional theory (DFT) method of B3LYP/6-31+G(d,p). In the gas phase, the reaction involves an amine–formaldehyde–vinylaldehyde trimolecular addition transition structure followed by rate-determining intramolecular 1,3-hydrogen shift. When a bulk solvent effect of water was considered with conductor-like polarizable continuum model (CPCM), the reaction was found to follow the sequence of Michael-addition of amine to vinylaldehyde (step 1), addition of formaldehyde (step 2), and 1,3-hydrogen shift (step 3), with the 1,3-hydrogen shift as rate-determining. The overall reaction barrier is significantly reduced. When a molecule of water is involved in the reaction, the 1,3-hydrogen shift is significantly promoted so that the rate-determining step becomes the C–C bond formation. The calculated overall reaction barrier is in agreement with experimental observations.

Thermal fluctuations enable rapid protein–protein associations in aqueous solution by lowering the reaction barrier

2016 ◽  
Vol 643 ◽  
pp. 114-118 ◽  
Author(s):  
Honami Sakaizawa ◽  
Hiroshi C. Watanabe ◽  
Tadaomi Furuta ◽  
Minoru Sakurai
Keyword(s):  
Aqueous Solution ◽  
Thermal Fluctuations ◽  
Reaction Barrier
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