1. 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]

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

3. LUMO of Methyl Chloride
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. Charge Density in Substrates (d=3.00 A)
PM3/MOPAC 6.0
Charge Density in Substrates (d=3.00 A) Cl C O

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