Density functional calculations of the influence of substitution on singlet-triplet gaps in carbenes and vinylidenes

Keyphrases

• Back-bonding 33%
• Carbenes 100%
• Charge Redistribution 33%
• Conjugation 33%
• Conjugation Effect 33%
• Conjugation Energy 33%
• Density Functional Calculations 100%
• Electronic States 33%
• Halogen Substituent 33%
• Hyperconjugation 33%
• Multiplet Splitting 33%
• Natural Bond Orbital 33%
• Redistribution Effect 33%
• Rehybridization 33%
• Singlet 33%
• Singlet-triplet Gap 100%
• Spin State 33%
• Stabilizing Effect 33%
• Through-bond 33%
• Through-space 33%
• Triplet 33%
• Vinylidene 100%

Chemistry

• Carbene 100%
• Density Functional Theory 33%
• Electronic State 33%
• Hyperconjugation 33%
• Natural Bond Orbital 33%