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Sn2 Substitution Reaction. LUMO. HOMO. d-. d-. -50. -70. D H 0 [kcal/mol]. -90. -110. 3.5. 3.0. 2.5. 2.0. 1.5. o. O-C Distance [A]. PM3/MOPAC 6.0. HOMO of Methoxide anion. -1.79 eV. PM3/MOPAC 6.0. LUMO of Methyl Chloride. -1.33 eV. PM3/MOPAC 6.0. LUMO. 4.96 eV. d=2.60 A.

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  1. Sn2 Substitution Reaction LUMO 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]

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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