Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes

Résultats de recherche: Contribution à un journal/une revueArticle

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 originaleAnglais
Pages (de - à)2042-2048
Nombre de pages7
journalThe journal of chemical physics
Volume120
Numéro de publication4
étatPublié - 22 janv. 2004

Empreinte digitale

Hamiltonians
Dipole moment
Optical properties
optical properties
helices
dipole moments
projection
analogs
cells
austin
helicenes

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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.",
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Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes. / Botek, E.; Champagne, B.; Turki, M.; Andre, Jean-Marie.

Dans: The journal of chemical physics, Vol 120, Numéro 4, 22.01.2004, p. 2042-2048.

Résultats de recherche: Contribution à un journal/une revueArticle

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