Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl] methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Chemistry

• Wavenumber 100%
• 1H-1,2,4-triazole 100%
• First Principle 100%
• DFT-B3LYP Calculation 50%
• Density Functional Theory 50%
• Infrared Radiation 50%
• Lowest Unoccupied Molecular Orbital 50%
• Raman Spectra 50%
• Hyperpolarizability 50%
• Potential Energy 50%
• Quantum Chemical Calculations 50%
• Molecular Property 50%
• Piperazine 50%
• Polarizability 50%
• Electrostatic Potential 50%
• Dipole Moment 50%