Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules: A theoretical study

E. Brouyère; A. Persoons; J. L. Brédas

doi:10.1021/jp9709316

Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules: A theoretical study

E. Brouyère, A. Persoons, J. L. Brédas^*

^*Corresponding author for this work

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

38 Scopus citations

Abstract

The geometries and second-order nonlinear optical properties of the four conformers of donor-acceptor-substituted calix[4]arene molecules are investigated by means of semiempirical quantum-chemical techniques. The evolution of the second-order polarizability β is analyzed with respect to changes in conformation and the theoretical results are compared with electric-field-induced second-harmonic generation and hyper-Rayleigh scattering experimental data. We point out the presence of strong π-π cofacial interactions that shift the charge-transfer bands to shorter wavelengths; we rationalize the origin of the blue shift by studying the characteristics of a dimer.

Original language	English (US)
Pages (from-to)	4142-4148
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	101
Issue number	22
DOIs	https://doi.org/10.1021/jp9709316
State	Published - May 29 1997
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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title = "Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules: A theoretical study",

abstract = "The geometries and second-order nonlinear optical properties of the four conformers of donor-acceptor-substituted calix[4]arene molecules are investigated by means of semiempirical quantum-chemical techniques. The evolution of the second-order polarizability β is analyzed with respect to changes in conformation and the theoretical results are compared with electric-field-induced second-harmonic generation and hyper-Rayleigh scattering experimental data. We point out the presence of strong π-π cofacial interactions that shift the charge-transfer bands to shorter wavelengths; we rationalize the origin of the blue shift by studying the characteristics of a dimer.",

author = "E. Brouy{\`e}re and A. Persoons and Br{\'e}das, {J. L.}",

year = "1997",

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doi = "10.1021/jp9709316",

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TY - JOUR

T1 - Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules

T2 - A theoretical study

AU - Brouyère, E.

AU - Persoons, A.

AU - Brédas, J. L.

PY - 1997/5/29

Y1 - 1997/5/29

N2 - The geometries and second-order nonlinear optical properties of the four conformers of donor-acceptor-substituted calix[4]arene molecules are investigated by means of semiempirical quantum-chemical techniques. The evolution of the second-order polarizability β is analyzed with respect to changes in conformation and the theoretical results are compared with electric-field-induced second-harmonic generation and hyper-Rayleigh scattering experimental data. We point out the presence of strong π-π cofacial interactions that shift the charge-transfer bands to shorter wavelengths; we rationalize the origin of the blue shift by studying the characteristics of a dimer.

AB - The geometries and second-order nonlinear optical properties of the four conformers of donor-acceptor-substituted calix[4]arene molecules are investigated by means of semiempirical quantum-chemical techniques. The evolution of the second-order polarizability β is analyzed with respect to changes in conformation and the theoretical results are compared with electric-field-induced second-harmonic generation and hyper-Rayleigh scattering experimental data. We point out the presence of strong π-π cofacial interactions that shift the charge-transfer bands to shorter wavelengths; we rationalize the origin of the blue shift by studying the characteristics of a dimer.

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U2 - 10.1021/jp9709316

DO - 10.1021/jp9709316

M3 - Article

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 22

ER -

Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules: A theoretical study

Abstract

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