Electronic mechanism of catalytic dehydration of ethanol

1983 ◽  
Vol 32 (6) ◽  
pp. 1140-1145
Author(s):  
S. G. Gagarin ◽  
R. Z. Zakharyan ◽  
Yu. A. Kolbanovskii
Keyword(s):  
Electronic Mechanism

EHT study of reactivity of methylene group in 1-methyl-1,4-dihydronicotinamide

1980 ◽  
Vol 45 (9) ◽  
pp. 2425-2432
Author(s):  
Jiří Krechl ◽  
Josef Kuthan
Keyword(s):  
Heterocyclic Ring ◽  
Covalent Bonds ◽  
Electronic Mechanism ◽  
Methylene Group ◽  
Plane Form ◽  
Reaction Profile

It has been demonstrated that the EHT method predicts an almost plane form of the heterocyclic ring in 1-methyl-1,4-dihydronicotinamide I (R = CH3) and also reflects satisfactorily character of the covalent bonds in the 4-methylene group. An attempt has been made of calculation of the reaction profile of elimination of the centre 4', and electronic mechanism of its splitting off is discussed.

An Electronic Mechanism of Addition Reactions

Nature ◽  
1958 ◽  
Vol 181 (4613) ◽  
pp. 903-904
Author(s):  
D. W. DAVIES
Keyword(s):  
Addition Reactions ◽  
Electronic Mechanism

scholarly journals First-Principles Determination Of The Effects Of Boron And Sulfur On The Ideal Cleavage Fracture In Ni3Al

1995 ◽  
Vol 409 ◽  
Author(s):  
Sheng N. Sun ◽  
Nicholas Kioussis ◽  
Mikael Ciftan ◽  
A. Gonis
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
Cleavage Plane ◽  
Full Potential ◽  
Fracture Properties ◽  
Electronic Mechanism ◽  
Strain Relationship ◽  
First Time ◽  
The Ideal

AbstractThe effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated for the first time using the full-potential linearmuffin- tin-orbital (FLMTO) total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated.

Electronic mechanism in cadmium chemical shift

1987 ◽  
Vol 118 (1) ◽  
pp. 25-32 ◽  
Author(s):  
H. Nakatsuji ◽  
T. Nakao ◽  
K. Kanda
Keyword(s):  
Chemical Shift ◽  
Electronic Mechanism

Anomalies of Physical Properties in?-Bi2O3 ? a Phase Transition Governed by the Electronic Mechanism?

1996 ◽  
Vol 105 (5-6) ◽  
pp. 1541-1546 ◽  
Author(s):  
V. G. Orlov ◽  
A. A. Bush ◽  
S. A. Ivanov ◽  
V. V. Zhurov
Keyword(s):  
Phase Transition ◽  
Physical Properties ◽  
Electronic Mechanism
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