Compound | Hgrd1-a | Htran1-b | Htetrs1-c | Hact1-d | Hreac1-e |
---|---|---|---|---|---|
Benzene | 0.035 | 0.036 | −0.012 | 9.4 | −20.3 |
Toluene (para) | 0.023 | 0.023 | −0.025 | 9.0 | −21.2 |
Toluene (meta) | 0.023 | 0.023 | −0.024 | 9.3 | −20.3 |
Toluene (ortho) | 0.023 | 0.023 | −0.024 | 9.1 | −20.5 |
Anisole (meta) | −0.025 | −0.025 | −0.071 | 9.5 | −19.8 |
Anisole (para) | −0.025 | −0.026 | −0.075 | 8.5 | −21.8 |
Anisole (ortho) | −0.025 | −0.028 | −0.075 | 7.8 | −21.7 |
Chlorobenzene (para) | 0.023 | 0.023 | −0.025 | 9.0 | −21.4 |
Chlorobenzene (meta) | 0.023 | 0.024 | −0.023 | 9.4 | −20.4 |
Aniline (para) | 0.032 | 0.030 | −0.019 | 7.9 | −22.9 |
Aniline (meta) | 0.032 | 0.032 | −0.014 | 9.2 | −20.0 |
Nitrobenzene (para) | 0.040 | 0.042 | −0.006 | 10.2 | −20.1 |
Nitrobezene (meta) | 0.040 | 0.042 | −0.005 | 10.5 | −19.1 |
Cyanobenzene (para) | 0.085 | 0.086 | 0.037 | 9.5 | −20.9 |
Cyanobenzene (meta) | 0.085 | 0.086 | 0.039 | 9.8 | −19.8 |
Cyanobenzene (ortho) | 0.085 | 0.087 | 0.039 | 10.3 | −19.6 |
o-Xylene (para) | 0.012 | 0.011 | −0.036 | 8.9 | −21.1 |
2-Methylanisole (4-position) | −0.036 | −0.037 | −0.085 | 8.8 | −21.4 |
Ethylbenzene (para) | 0.013 | 0.013 | −0.034 | 9.0 | −21.0 |
p-Xylene (ortho) | 0.011 | 0.010 | −0.037 | 8.9 | −20.6 |
Napthalene (ortho) | 0.064 | 0.058 | 0.006 | 5.3 | −27.6 |
Napthalene (para) | 0.064 | 0.059 | 0.010 | 5.8 | −25.0 |
Benzimidazole (ortho) | 0.107 | 0.104 | 0.053 | 7.3 | −24.6 |
Benzimidazole (meta) | 0.107 | 0.106 | 0.057 | 8.3 | −22.1 |
Benzimidazole (para) | 0.107 | 0.106 | 0.059 | 8.7 | −20.8 |
↵1-a The ground state energy of the parent compound in Hartrees/mol.
↵1-b The transition state energy for methoxy addition in Hartrees/mol.
↵1-c The heat of formation of the tetrahedral intermediate after methoxy addition in Hartrees/mol.
↵1-d The enthalpy of activation in kcal/mol.
↵1-e The enthalpy of reaction in kcal/mol.