A comparative theoretical study on energetic substituted 1,2,3- and 1,2,4-triazoles: The azido-cyclization mechanism and the effect of solvent

Chemistry

• Energetics 100%
• 1,2,4-Triazole 100%
• 1,2,3-triazole 66%
• Energy Barrier 66%
• Solvent Effect 66%
• Electrostatic Potential 33%
• Density Functional Theory 33%
• DFT-B3LYP Calculation 33%
• Molecular Structure 33%
• Rate Constant 33%
• Electronic State 33%
• Energy Parameter 33%
• Tetrazole 33%
• Trifluoroacetic Acid 33%