A theoretical study of the N₈ cubane to N₈ pentalene isomerization reaction

Keyphrases

• Transition State 100%
• Isomerization Reaction 100%
• Pentalene 100%
• Cubane 100%
• High Energy 50%
• Multiconfigurational 50%
• Density Functional Theory 50%
• Self-consistent Field 50%
• Energy Surface 50%
• Energy Barrier 50%
• Second-order Perturbation Theory 50%
• Local Minima 50%
• CASPT2 50%
• Isomerization Mechanism 50%
• Bicyclic Structure 50%
• Comparative Calculation 50%

Chemistry

• Isomerization 100%
• Pentalene 100%
• Cubane 100%
• Transition State 66%
• Density Functional Theory 33%
• Energy Barrier 33%
• k·p perturbation theory 33%
• Perturbation Theory 33%