DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process

Engineering & Materials Science

• Esterification 100%
• Iodine 94%
• Paraffins 81%
• Discrete Fourier transforms 77%
• Trifluoroacetic acid 70%
• Methane 65%
• Oxidation 62%
• Density functional theory 52%
• Negative ions 47%
• Oxidants 45%
• Experiments 25%

Physics & Astronomy

• alkanes 78%
• iodine 73%
• selectivity 66%
• methane 64%
• oxidation 51%
• cleavage 36%
• chlorides 35%
• reactivity 35%
• anions 33%
• acids 31%
• density functional theory 27%
• energy 10%

Chemical Compounds

• Hypervalence 85%
• Iodine 60%
• Alkane 59%
• Methane 56%
• Trifluoroacetate 42%
• Trifluoroacetic Acid 37%
• Transition State 29%
• Cleavage 24%
• Density Functional Theory 21%
• Anion 20%
• Chloride 20%
• Solvent 16%
• Amount 15%
• Reaction Yield 14%