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. Author manuscript; available in PMC: 2018 Dec 15.
Published in final edited form as: J Org Chem. 2017 Nov 22;82(24):13751–13755. doi: 10.1021/acs.joc.7b02769

Table 3.

Calculated frontier molecular orbital energies of representative diene and carbonyl compounds.a

Diene or Dienophile EHOMO [eV] ELUMO [eV]
(s-cis)-1,3-butadiene −6.53 −1.27
α-oxo-ortho-quinodimethane −5.19 −1.81
acetaldehde −7.22 −0.90
benzaldehyde −7.23 −2.03
(s-trans)-ethyl pyruvate −7.13 −2.18
isatin −6.84 −2.95
a

Calculated at the B3LYP-d3(BJ)/cc-pVTZ level of theory at fully optimized geometries.