Examination of the Mechanism of the Yield of N₂O from Nitroxyl (HNO) in the Solution Phase by Theoretical Calculations

Keyphrases

• Dimerization 100%
• Solution Phase 100%
• Free Energy 100%
• Kinetic Simulation 100%
• Water-catalyzed 100%
• Aqueous Solution 50%
• Systems-based 50%
• Hydronium Ion 50%
• Global Rate 50%
• Divergence 50%
• Gas Phase 50%
• Transition State 50%
• Deprotonated 50%
• Proton Transfer 50%
• Catalyzed Reaction 50%
• Fast Kinetics 50%
• Tautomers 50%
• CCSD(T) 50%
• Continuum Approach 50%
• Cluster-continuum 50%
• New Water 50%
• Calculation Simulation 50%
• Global Kinetics 50%
• Multireference 50%
• Aug-cc-pVTZ 50%

Chemistry

• Nitrous Oxide 100%
• Dimerization 100%
• Nitroxyl 100%
• pKa 33%
• Rate Constant 33%
• Transition State 33%
• Proton Transfer 33%
• Solvation 33%
• Catalysis 33%
• Tautomer 33%
• CCSD 33%
• dimer 33%

Chemical Engineering

• Dimerization 100%
• Dimer 33%