Carbo-cages: A computational study

Keyphrases

• Computational Study 100%
• Parent Compounds 100%
• Structural Change 100%
• Non-aromatic 100%
• Order of Magnitude 50%
• Aromatics 50%
• Via Density 50%
• Density Functional Calculations 50%
• Delocalization 50%
• Induced Magnetic Field 50%
• Magnetic Response 50%
• In Silico 50%
• Born-Oppenheimer Molecular Dynamics Simulations 50%
• C-C Bond 50%
• Paratropic 50%
• Similar Systems 50%
• Three-membered Rings 50%
• Enthalpy of Formation 50%
• Alkynyl 50%
• Large Rings 50%
• Structural Strain 50%
• Prismane 50%
• Kinetically Stable 50%
• Cubane 50%

Chemistry

• Structure 100%
• Polyhedrane 66%
• Density Functional Theory 33%
• Molecular Dynamics 33%
• Magnetic Field 33%
• Enthalpy of Formation 33%
• Cubane 33%