CHE 301 How would you draw a reaction coordinate
How would you draw a reaction coordinate graph given the following information? Can it be done on Excel? If so,how?
Geometry Optimizations
Heats of Formation
ID | Compound | DHf (kJ/mol) | DHf (kcal/mol) |
A | 3-methyl-1-butene | -18.296 | -4.369926 |
B | H-Br | -43.941 | -10.495132 |
S | Starting Material | -62.237 | -14.865059 |
C | 1-bromo-3-methylbutane | -127.923 | -30.553897 |
D | 2-bromo-3-methylbutane | -114.642 | -27.381783 |
E | 2-bromo-2-methylbutane | -107.027 | -25.562971 |
Intermediate Cations
ID | Ion | DHf (kJ/mol) | DHf (kcal/mol) |
F | Isoamyl cation | 0.967 | 0.230964 |
G | 3-methyl-2-butanyl cation | -11.773 | -2.811934 |
H | 2-methyl-2-butanyl cation | -34.949 | -8.347429 |
I | Bromide ion | -85.381 | -20.39291 |
Calculated Results
Intermediate Cation with Bromide
ID | Intermediate | DHf (kJ/mol) | DHf (kcal/mol) |
F+I | Isoamyl cation + Bromide | -84.414 | -20.161946 |
G+I | 3-methyl-2-butanyl cation Bromide | -97.154 | -23.204844 |
H+I | 2-methyl-2-butanyl cation Bromide | -120.33 | -28.740339 |
Reactions (3-methyl-1-butene + H-Br)
ID | Reaction Product | DH (kJ/mol) | DH(kcal/mol) |
C-S | 1-bromo-3-methylbutane | -65.686 | -15.688838 |
D-S | 2-bromo-3-methylbutane | 50.464 | 12.053125 |
E-S | 2-bromo-2-methylbutane | 27.288 | 6.51763 |
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Solution: CHE 301 How would you draw a reaction coordinate