Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations

Keyphrases

• Monte Carlo Simulation 100%
• Isomerization 100%
• Solvent Effect 100%
• Amides 100%
• QM/MM Calculations 100%
• Carbon Tetrachloride 66%
• Solvation 33%
• Quantum Mechanical 33%
• Solvent Polarization 33%
• Transition State 33%
• Polarization Effect 33%
• Dielectric Constant 33%
• Chloroform 33%
• Activation Free Energy 33%
• State Transition 33%
• Mechanical Simulation 33%
• N,N-dimethylformamide 33%
• Molecular Dipole Moment 33%
• Polar Solvents 33%

Chemistry

• Solvent Effect 100%
• Monte Carlo Method 100%
• Isomerization 100%
• Carboxamide 100%
• Ground State 66%
• Carbon Tetrachloride 66%
• Solvation 33%
• Dipole Moment 33%
• Transition State 33%
• Conformational Isomer 33%
• Free Energy of Activation 33%
• Polar Solvent 33%
• N,N-Dimethylformamide 33%
• Dielectric Constant 33%
• Permittivity 33%