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. Author manuscript; available in PMC: 2011 Jul 22.
Published in final edited form as: J Phys Chem B. 2010 Jul 22;114(28):9313–9321. doi: 10.1021/jp104450m

Table 3.

Calculated energies, E, oscillator strengths, f, and 2PA cross sections, δ2PA, of the main electronic transitions for model compounds 1a, 2a and angles of space orientation, α, of the corresponding transition dipoles (relative to S0 → S1).

N/N 1a 2a
S0 → S1 S0 → S4 S0 → S5 S0 → S1 S0 → S2 S0 → S3
E, eV (nm) 2.76 (449) 3.50 (354) 3.62 (343) 2.64 (469) 3.15 (394) 3.47 (357)
f 2.20 0.29 0.08 1.98 0.83 0.03
δ2PA, GM 209 910 510 258 1306 567
α, degree - 1.6 8.0 - 2.2 10.5