Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia

1985 ◽  
Vol 83 (9) ◽  
pp. 4451-4455 ◽  
Author(s):  
Franklin B. Brown ◽  
Susan C. Tucker ◽  
Donald G. Truhlar
Keyword(s):  
Reaction Path ◽  
Tunneling Splitting

Reaction‐path analysis of the tunneling splitting in fluxional molecules: Application to the degenerate rearrangement of hydrogen fluoride dimer

1986 ◽  
Vol 85 (9) ◽  
pp. 4997-5003 ◽  
Author(s):  
Gene C. Hancock ◽  
Paul Rejto ◽  
Rozeanne Steckler ◽  
Franklin B. Brown ◽  
David W. Schwenke ◽  
...  
Keyword(s):  
Path Analysis ◽  
Hydrogen Fluoride ◽  
Reaction Path ◽  
Tunneling Splitting ◽  
Degenerate Rearrangement

Use of 2½ D imaging in analysis of NiTi martensite

1978 ◽  
Vol 36 (1) ◽  
pp. 610-611
Author(s):  
G. M. Michal
Keyword(s):  
Memory Effect ◽  
Monoclinic Phase ◽  
Reaction Path ◽  
Structural Characteristics ◽  
Salient Feature ◽  
Martensite Phase ◽  
Orientation Relationships ◽  
Low Symmetry ◽  
Hydride Phases ◽  
Unusual Shape

Several TEM investigations have attempted to correlate the structural characteristics to the unusual shape memory effect in NiTi, the consensus being the essence of the memory effect is ostensible manifest in the structure of NiTi transforming martensitic- ally from a B2 ordered lattice to a low temperature monoclinic phase. Commensurate with the low symmetry of the martensite phase, many variants may form from the B2 lattice explaining the very complex transformed microstructure. The microstructure may also be complicated by the enhanced formation of oxide or hydride phases and precipitation of intermetallic compounds by electron beam exposure. Variants are typically found in selfaccommodation groups with members of a group internally twinned and the twins themselves are often observed to be internally twinned. Often the most salient feature of a group of variants is their close clustering around a given orientation. Analysis of such orientation relationships may be a key to determining the nature of the reaction path that gives the transformation its apparently perfect reversibility.

Stability of radical anions derived from substituted 5-nitrofurans investigated by ESR spectroscopy

1985 ◽  
Vol 50 (7) ◽  
pp. 1594-1601 ◽  
Author(s):  
Jiří Klíma ◽  
Larisa Baumane ◽  
Janis Stradinš ◽  
Jiří Volke ◽  
Romualds Gavars
Keyword(s):  
Radical Anion ◽  
High Stability ◽  
Esr Spectroscopy ◽  
Reaction Path ◽  
Order Reaction ◽  
Second Order ◽  
Radical Anions ◽  
Second Order Reaction ◽  
Unpaired Electron Density ◽  
The Stability

It has been found that the decay in dimethylformamide and dimethylformamide-water mixtures of radical anions in five of the investigated 5-nitrofurans is governed by a second-order reaction. Only the decay of the radical anion generated from 5-nitro-2-furfural III may be described by an equation including parallel first- and second-order reactions; this behaviour is evidently caused by the relatively high stability of the corresponding dianion, this being an intermediate in the reaction path. The presence of a larger conjugated system in the substituent in position 2 results in a decrease of the unpaired electron density in the nitro group and, consequently, an increase in the stability of the corresponding radical anions.

Electrolytic reduction of o-nitrobenzyl thiocyanate in buffered solutions on mercury

1985 ◽  
Vol 50 (1) ◽  
pp. 33-41 ◽  
Author(s):  
Jaromír Hlavatý
Keyword(s):  
Acidic Medium ◽  
Reaction Path ◽  
Electrolytic Reduction ◽  
Buffer System ◽  
Height Ratio ◽  
Preparative Electrolysis ◽  
Clear Explanation ◽  
Ec Mechanism ◽  
Controlled Potential

The o-nitrobenzyl thiocyanate (I) behaves differently on the DME and on a large mercury pool electrode. Polarography did not give a sufficiently clear explanation of the reaction mechanism, only the preparative experiments yielded useful results. Whereas polarographic curves in solutions of Britton-Robinson buffer system with 50% by vol. ethanol exhibit two cathodic waves within the pH region 1-12, corresponding according to their height ratio to an uptake of 4 e and 2 e respectively, the controlled potential preparation electrolysis (CPE) and coulometry results indicate a more complicated reaction path. In the CPE carried out at the concentration of I 1 . 10 -2 mol/l the electroreductive splitting of CH2-SCN occurs as the first step. Nitrobenzyl radicals so formed react in the follow-up dimerization resulting in dibenzyl or toluene structures. Simultaneously or at a later stage the completion of the electrolytic reduction of the nitro group proceeds to the hydroxylamino group. In solution of 9 > pH > 1 the CPE of nitro compound I takes place by an ECEC mechanism yielding dibenzodiazocine III, its N-oxide IV and 2,2'-dimethylazoxybenzene (V). In course of preparative electrolysis in strongly acidic medium 2-amino-benzo(l,3)-thiazine-l-oxide (II) is formed by an EC mechanism.

scholarly journals The Hydrothermal Stability and the Properties of Non- and Strongly-Interacting Rh Species over Rh/γ, θ-Al2O3 Catalysts

Catalysts ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 99
Author(s):  
Guanghao Cheng ◽  
Gurong Shen ◽  
Jun Wang ◽  
Yunhao Wang ◽  
Weibo Zhang ◽  
...  
Keyword(s):  
Activation Energy ◽  
Apparent Activation Energy ◽  
Aging Time ◽  
Reaction Path ◽  
Aging Treatment ◽  
Hydrothermal Stability ◽  
Hydrothermal Aging ◽  
Strongly Interacting

The present work reports the effects of γ-, θ-phase of alumina on the hydrothermal stability and the properties of non- and strongly-interacting Rh species of the Rh/Al2O3 catalysts. Comparing to γ-Al2O3, θ-Al2O3 can not only reduce the amount of occluded Rh but also better stabilize Rh during hydrothermal aging treatment. When the aging time was prolonged to 70 h, all the non-interacting Rh was transformed into strongly-interacting Rh and occluded Rh. The XPS results indicated that non- and strongly-interacting Rh might exist in the form of Rh/Rh3+ and Rh4+, respectively. CO-NO reaction was chosen as a probe reaction to research more information about non- and strongly-interacting Rh. The two Rh species had similar apparent activation energy (Eapp) of 170 kJ/mol, which indicated that non- and strongly-interacting Rh follow the same reaction path. The non-interacting Rh was removed from aged samples by the acid-treated method, and obtained results showed that only 2.5% and 4.0% non-interacting Rh was maintained in aged Rh/γ-Al2O3 and Rh/θ-Al2O3.

scholarly journals Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

2021 ◽  
pp. 014459872199495
Author(s):  
Songjian Du ◽  
Tingting Li ◽  
Xinwei Wang ◽  
Liqiang Zhang ◽  
Zhengda Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Heavy Oil ◽  
Density Functional ◽  
Reaction Path ◽  
Functional Theory ◽  
Thiophene Hydrodesulfurization ◽  
Cracking Reaction ◽  
Materials Studio ◽  
Optimal Reaction

Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional Theory and using Dmol3 module of Materials Studio, this research simulated the adsorption and hydrodesulfurization of thiophene on Ni2P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni2P (001) surface. It was found that the direct hydrodesulfurization of thiophene had more advantages than the indirect hydrodesulfurization of thiophene. Finally, the optimal reaction path was determined: C4H4S+H2→C4H6.

Sign in / Sign up

Export Citation Format

Share Document