meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

Keyphrases

• Electronic States 100%
• Substitution Effect 100%
• Energy Expansion 100%
• Ring Expansion 100%
• State Energy 100%
• Spin-orbit Coupling 50%
• Electronic Structure 50%
• Density Functional Theory 50%
• Multireference 50%
• Rate of Increase 50%
• Configuration Interaction 50%
• Second-order Perturbation Theory 50%
• Molecular Orbital Theory 50%
• CASPT2 50%
• Singlet Excited State 50%
• Explicit Computation 50%
• Activation Enthalpy 50%
• Nitrenes 50%
• Electron-donating Substituent 50%
• Interaction Theory 50%
• Spin-orbit Coupling Matrix Element 50%
• Intersystem Crossing 50%
• Triplet Ground State 50%

Chemistry

• Electronic State 100%
• Spin-Orbit Coupling 100%
• Ring Expansion 100%
• Configuration Interaction 50%
• k·p perturbation theory 50%
• Donor 50%
• Ab Initio Calculation 50%
• Intersystem Crossing [Singlet->triplet] 50%
• Excited Singlet State 50%
• Triplet Ground State 50%
• Activation Enthalpy 50%
• Perturbation Theory 50%
• Density Functional Theory 50%