Benzylic cations with triplet ground states: Computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta π donors

Keyphrases

• Computational Study 100%
• Aryl 100%
• Nitrenium Ion 100%
• Benzylic 100%
• Diradicals 100%
• Carbenium Ions 100%
• Triplet Ground State 100%
• Ion-substituted 100%
• Triplet 66%
• Meta-position 66%
• Benzyl Cation 66%
• Density Functional Theory 33%
• Multireference 33%
• Disubstituted 33%
• Low Energy 33%
• Second-order Perturbation Theory 33%
• DFT Calculations 33%
• Singlet-triplet Splitting 33%
• CASPT2 Calculations 33%
• CASPT2 33%
• Dimethylamino 33%
• Arylnitrenium Ions 33%
• Electron-withdrawing 33%
• Singlet-triplet Gap 33%
• Quantitative Accuracy 33%
• B3LYP/6-31G(d,p) 33%
• Meta-substitution 33%
• Xylylene 33%
• Cationic Species 33%
• Electron-donating Groups 33%
• CF3 Group 33%
• Nine-level 33%

Chemistry

• Density Functional Theory 100%
• Donor 100%
• Triplet Ground State 100%
• Ground State 50%
• k·p perturbation theory 50%
• DFT-B3LYP Calculation 50%
• Energy State 50%
• Triplet State 50%
• Perturbation Theory 50%
• Density Functional Theory 50%