Table 3.
Computed values of third-order nonlinear polarizability (γ × 10−36 esu) along with its individual components for compounds 5a, 5b, and 5c at the M06/6–311 G* * level of theory.
| γ | 5a | 5b | 5c |
|---|---|---|---|
| γxxxx | 77.20 | 183.3 | 484.0 |
| γyyyy | 65.65 | 30.08 | 135.0 |
| γzzzz | 107.9 | 360.7 | 568.2 |
| γxxyy | 58.99 | 205.0 | 183.1 |
| γxxzz | 69.43 | 40.34 | 419.7 |
| γyyzz | 51.24 | 31.88 | 123.1 |
| <γ> | 122.0 | 225.7 | 527.7 |
| γ(−2ω;ω,ω,0)a | 150.3 | 369.9 | 1166 |
a
Wavelength, ω = 1064 nm; c Average static <γ> amplitude for para-nitroaniline (p-NA) = 25.45 × 10−36 esu (calculated at the M06/6-311G** level of theory).