Table 1 List of calculated quantum chemical properties used in this study
No. | Notation | Definition |
|---|---|---|
1 | HOMOd | Highest occupied molecular orbital energy of the diene |
2 | LUMOa | Lowest unoccupied molecular orbital energy of the dienophile |
3 | HOMOa | Highest occupied molecular orbital energy of the dienophile |
4 | LUMOd | Lowest unoccupied molecular orbital energy of the diene |
5 | (HOMOd - LUMOa) | Difference between HOMOd and LUMOa |
6 | (HOMOa - LUMOd) | Difference between HOMOa and LUMOd |
7 | ∆E | Orbital interaction energy difference between the corresponding orbitals of the reactants as calculated by the formula proposed by Sustmann. |
8 | η d | Hardness of the diene |
9 | η a | Hardness of the dienophile |
10 | (ηd - ηa) | Difference between Hardness of the diene and dienophile |
11 | χ d | Electronegativity of the diene |
12 | χ a | Electronegativity of the dienophile |
13 | (χd - χa) | Difference between electronegativity of the diene and dienophile |
14 | ω d | Electrophilicity of the diene |
15 | ω a | Electrophilicity of the dienophile |
16 | (ωd - ωa) | Difference between electrophilicity of the diene and dienophile |
17 | ∆HOMO | Difference between HOMO levels of the diene and dienophile |
18 | ∆LUMO | Difference between LUMO levels of the diene and dienophile |
19 | SOFd | Softness of the diene |
20 | SOFa | Softness of the dienophile |
21 | ∆SOF | Difference between softness of the diene and dienophile |
22 | DMd | Dipole moment of the diene |
23 | DMa | Dipole moment of the dienophile |
24 | ∆DM | Difference between dipole moments of the diene and dienophile |