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Table 1 List of calculated quantum chemical properties used in this study

From: Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors

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
  1. a dienophile; ddiene.