Title: Geometric structure and second-order nonlinear optical response of substituted calix[4]arene molecules: A theoretical study
Authors: Brouyere, E ×
Persoons, Andre
Bredas, JL #
Issue Date: Jan-1997
Publisher: Amer chemical soc
Series Title: Journal of Physical Chemistry A vol:101 issue:22 pages:4142-4148
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 beta 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 pi-pi 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.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Imaging and Photonics
× corresponding author
# (joint) last author

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