Theoretical investigation of the second-order nonlinear optical properties of calix[4]arene molecules

E. Brouyère; J. L. Brédas

doi:10.1016/0379-6779(94)03010-4

Theoretical investigation of the second-order nonlinear optical properties of calix[4]arene molecules

E. Brouyère^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We investigate theoretically the second-order nonlinear optical properties of a new class of compounds presenting more than one [Donor-π conjugated segment-Acceptor] unit in a single molecule: the calix[4]arenes. We calculate the second-order polarizabilities β for four conformers of calix[4]arenes; namely, the cone, partial cone, 1,2-alternate and 1,3-alternate conformations. The theoretical results are compared with Electric-Field-Induced Second Harmonic Generation (EFISGH) and Hyper Rayleigh Scattering (HRS) experimental data. We describe the evolution of the β response with the change of conformation and point out the presence of strong π-π cofacial interactions which shift the charge transfer bands to shorter wavelengths.

Original language	English (US)
Pages (from-to)	1699-1700
Number of pages	2
Journal	Synthetic Metals
Volume	71
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(94)03010-4
State	Published - Apr 1 1995
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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abstract = "We investigate theoretically the second-order nonlinear optical properties of a new class of compounds presenting more than one [Donor-π conjugated segment-Acceptor] unit in a single molecule: the calix[4]arenes. We calculate the second-order polarizabilities β for four conformers of calix[4]arenes; namely, the cone, partial cone, 1,2-alternate and 1,3-alternate conformations. The theoretical results are compared with Electric-Field-Induced Second Harmonic Generation (EFISGH) and Hyper Rayleigh Scattering (HRS) experimental data. We describe the evolution of the β response with the change of conformation and point out the presence of strong π-π cofacial interactions which shift the charge transfer bands to shorter wavelengths.",

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AU - Brouyère, E.

AU - Brédas, J. L.

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N2 - We investigate theoretically the second-order nonlinear optical properties of a new class of compounds presenting more than one [Donor-π conjugated segment-Acceptor] unit in a single molecule: the calix[4]arenes. We calculate the second-order polarizabilities β for four conformers of calix[4]arenes; namely, the cone, partial cone, 1,2-alternate and 1,3-alternate conformations. The theoretical results are compared with Electric-Field-Induced Second Harmonic Generation (EFISGH) and Hyper Rayleigh Scattering (HRS) experimental data. We describe the evolution of the β response with the change of conformation and point out the presence of strong π-π cofacial interactions which shift the charge transfer bands to shorter wavelengths.

AB - We investigate theoretically the second-order nonlinear optical properties of a new class of compounds presenting more than one [Donor-π conjugated segment-Acceptor] unit in a single molecule: the calix[4]arenes. We calculate the second-order polarizabilities β for four conformers of calix[4]arenes; namely, the cone, partial cone, 1,2-alternate and 1,3-alternate conformations. The theoretical results are compared with Electric-Field-Induced Second Harmonic Generation (EFISGH) and Hyper Rayleigh Scattering (HRS) experimental data. We describe the evolution of the β response with the change of conformation and point out the presence of strong π-π cofacial interactions which shift the charge transfer bands to shorter wavelengths.

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Theoretical investigation of the second-order nonlinear optical properties of calix[4]arene molecules

Abstract

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