Prediction of singlet-triplet splittings for aryne biradicals from ¹H hyperfine interactions in aryl radicals

Keyphrases

• Singlet-triplet Splitting 100%
• Biradical 100%
• Hyperfine Interactions 100%
• Arynes 100%
• Aryl Radicals 100%
• Density Functional Calculations 33%
• Direct Calculation 33%
• Double Base 33%
• Predictive Utility 33%
• Hydrocarbon Systems 33%
• Energy Splitting 33%
• Triplet Energy 33%
• Large Hydrocarbons 33%
• Controlled Reactivity 33%
• Singlet-triplet Energy Gap 33%
• Rapid Estimation 33%
• Isotropic Hyperfine Coupling 33%

Chemistry

• Hyperfine Interaction 100%
• Singlet-Triplet Splitting 100%
• Aryne 100%
• Triplet State Energy 33%
• Hyperfine Coupling 33%