Sn2 Substitution Reaction

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Presentation transcript:

Sn2 Substitution Reaction LUMO Sn2 Substitution Reaction HOMO d- d- -50 -70 D H0 [kcal/mol] -90 -110 3.5 3.0 2.5 2.0 1.5 o O-C Distance [A]

HOMO of Methoxide anion PM3/MOPAC 6.0 HOMO of Methoxide anion -1.79 eV

LUMO of Methyl Chloride PM3/MOPAC 6.0 LUMO of Methyl Chloride -1.33 eV

PM3/MOPAC 6.0 LUMO 4.96 eV d=2.60 A -2.42 eV HOMO

PM3/MOPAC 6.0 LUMO 5.00 eV d=2.20 A -2.95 eV HOMO

PM3/MOPAC 6.0 LUMO 4.87 eV d=2.10 A Cl C -3.74 eV HOMO C O

PM3/MOPAC 6.0 LUMO 4.81 eV d=2.08 A -3.95 eV HOMO

PM3/MOPAC 6.0 LUMO 4.69 eV d=2.05 A -4.26 eV HOMO

PM3/MOPAC 6.0 LUMO 4.60 eV d=2.03 A -4.41 eV HOMO

PM3/MOPAC 6.0 LUMO 4.46 eV d=1.95 A -4.38 eV HOMO

PM3/MOPAC 6.0 LUMO 4.75 eV d=1.85 A -4.22 eV HOMO

PM3/MOPAC 6.0 LUMO 5.51 eV d=1.70 A -3.97 eV HOMO

PM3/MOPAC 6.0 LUMO 6.48 eV product d=1.42 A -3.76 eV HOMO

Charge Density in Substrates (d=3.00 A) PM3/MOPAC 6.0 Charge Density in Substrates (d=3.00 A) Cl C O

PM3/MOPAC 6.0 Charge Density d=2.5 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=2.20 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=2.10 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=2.05 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=2.03 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=2.00 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=1.95 A Cl C C O

PM3/MOPAC 6.0 Charge Density d=1.85 A Cl C C O

Charge Density, Product PM3/MOPAC 6.0 Charge Density, Product Cl C C O