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. Author manuscript; available in PMC: 2013 Nov 16.
Published in final edited form as: J Org Chem. 2012 Oct 31;77(22):10260–10271. doi: 10.1021/jo301895p

Table 3.

HOMO and LUMO Energies Determined from DFT B3LYP/6−31+G(d,p) Level of Theory

HOMO, eV LUMO, eV HOMO-LUMO
8 −5.35 −3.35 2.00
10 −5.02 −3.11 1.91
11 −5.19 −3.39 1.80
13 −5.13 −3.33 1.80
14 −5.00 −3.23 1.77
15 −4.96 −3.22 1.74
16 −5.08 −3.26 1.82