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

E. Brouyère, A. Persoons, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 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 languageEnglish (US)
Pages (from-to)4142-4148
Number of pages7
JournalJournal of Physical Chemistry A
Volume101
Issue number22
DOIs
StatePublished - May 29 1997

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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