Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water

2012 ◽  
Vol 993 ◽  
pp. 73-79 ◽  
Author(s):  
Ewa D. Raczyńska
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Electron Reduction

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction of Silylene with Nitric Oxide

2005 ◽  
Vol 109 (6) ◽  
pp. 1071-1080 ◽  
Author(s):  
Rosa Becerra ◽  
Sarah-Jane Bowes ◽  
J. Steven Ogden ◽  
J. Pat Cannady ◽  
Matthew J. Almond ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Time Resolved ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Quantum Chemical Studies of Gas Phase Reactions between TMA, TMG, TMI and NH3

1999 ◽  
Vol 176 (1) ◽  
pp. 699-703 ◽  
Author(s):  
A. Tachibana ◽  
O. Makino ◽  
S. Tanimura ◽  
H. Tokunaga ◽  
N. Akutsu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Gas Phase Reactions ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen

2005 ◽  
Vol 7 (15) ◽  
pp. 2900 ◽  
Author(s):  
Rosa Becerra ◽  
Sarah-Jane Bowes ◽  
J. Steven Ogden ◽  
J. Pat Cannady ◽  
Ivana Adamovic ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Time Resolved ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals The reaction between silylene and ammonia: Some gas-phase kinetic and quantum chemical studies

2006 ◽  
Vol 3 (3-4) ◽  
pp. 131-138 ◽  
Author(s):  
Rosa Becerra ◽  
J. Pat Cannady ◽  
Robin Walsh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Conformational-dependent reaction mechanism: case of acid hydrolysis of N-benzoyl-9-azabicyclo[6.1.0]non-4-ene

2017 ◽  
Vol 95 (1) ◽  
pp. 37-44 ◽  
Author(s):  
Djallila Missaoui ◽  
Ali Rahmouni ◽  
Okkacha Bensaid ◽  
Néji Besbes
Keyword(s):  
Sulfuric Acid ◽  
Reaction Mechanism ◽  
Acid Hydrolysis ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Stable Conformer ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Hydrolysis Of

Quantum chemical studies of the acid hydrolysis of cis-cis-N-benzoyl-9-azabicyclo[6.1.0]non-4-ene in gas phase and sulfuric acid solution have been carried out. Conformational analysis of reactant and intermediates were done at DFT level of calculations, using different basis sets. Transition states were identified and IRC calculations were done at the same level. In the first step of the reaction, the protonation occurs preferentially on the nitrogen atom. Three products are obtained. The type of mechanism, stepwise or concerted, depends on the stable conformers and the cleaved N–C bond. The main conclusion is that the products of the reaction depend on the nature of the stable conformer of the reactant.

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