Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution

2009 ◽  
Vol 61 (2) ◽  
pp. 141-146 ◽  
Author(s):  
G. Gece ◽  
S. Bilgiç ◽  
Ö. Türkşen
Keyword(s):  
Amino Acids ◽  
Sulfuric Acid ◽  
Acid Solution ◽  
Sulfuric Acid Solution ◽  
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.

Quantum chemical studies on peroxodisulfuric acid–sulfuric acid–water clusters

2011 ◽  
Vol 967 (2-3) ◽  
pp. 219-225
Author(s):  
Martta Toivola ◽  
Theo Kurtén ◽  
Ismael K. Ortega ◽  
Markku Sundberg ◽  
Ville Loukonen ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Quantum Chemical ◽  
Water Clusters ◽  
Acid Water ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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