Abstract
The second-order nonlinear optical properties of helicenes and phenylenes were investigated at the time-dependent Hartee-Fock level using the Austin model 1 (AM1) semiempirical Hamiltonian. Antisymmetric isotropic component of the first hyperpolarizability and its projection on the dipole moment were determined for large helical systems and for their analogs substituted by donor/acceptor pairs. It was found that hyperpolarizability increases monotonically with the size of the system. It was shown that the large differences in the second-order NLO responses exhibit helical systems as a function of the chemical nature of the unit cell, the size of the helix and the position and nature of donor/acceptor substituents.
| Original language | English |
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| Pages (from-to) | 2042-2048 |
| Number of pages | 7 |
| Journal | The Journal of chemical physics |
| Volume | 120 |
| Issue number | 4 |
| Publication status | Published - 22 Jan 2004 |