Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks

Keyphrases

• Metal-organic Frameworks (MOFs) 100%
• Salen 100%
• Quantum Mechanics-molecular Mechanics 100%
• Hybrid Quantum 100%
• Enantioselectivity 66%
• Mn-based Catalyst 33%
• Force Field 16%
• Electronic Effect 16%
• Molecular Mechanics Calculations 16%
• Point Charge 16%
• Steric Constraint 16%
• Mn Specie 16%
• Ligand Screening 16%
• Electrostatic Coupling 16%
• Electronic Effects of Substituents 16%
• Hammett Constant 16%
• Heterogenized 16%
• Molecular Mechanics Method 16%

Chemistry

• Metal Organic Framework 100%
• Molecular Mechanic 100%
• Salen 100%
• Quantum Theory 100%
• Enantioselectivity 50%
• electronics 50%
• Molecular Mechanics Calculation 16%
• Metal-Organic Framework 16%