Résumé
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.
langue originale | Anglais |
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Pages (de - à) | 2042-2048 |
Nombre de pages | 7 |
journal | The journal of chemical physics |
Volume | 120 |
Numéro de publication | 4 |
Etat de la publication | Publié - 22 janv. 2004 |