A Theoretical Investigation of Gas Phase NO3 Initiated Nitration of p-Cresol

Physics & Astronomy

• cresols 90%
• density functional theory 7%
• elimination 28%
• energy 5%
• excitation 4%
• functionals 9%
• geometry 5%
• hydrogen 6%
• nitration 100%
• optimization 6%
• vapor phases 47%

Chemical Compounds

• CCSD 21%
• Coupled Cluster Singles and Doubles Theory 28%
• Density Functional Theory 12%
• Energy 9%
• Energy Barrier 18%
• Gas 31%
• Hydrogen 9%
• Reaction Path 62%
• Transition State 32%