GEOMETRIC STRUCTURE AND 2ND-ORDER NONLINEAR-OPTICAL RESPONSE OF SUBSTITUTED CALIX[4]ARENE MOLECULES - A THEORETICAL-STUDY

Authors
BROUYERE E PERSOONS A BREDAS JL
Citation
E. Brouyere et al., GEOMETRIC STRUCTURE AND 2ND-ORDER NONLINEAR-OPTICAL RESPONSE OF SUBSTITUTED CALIX[4]ARENE MOLECULES - A THEORETICAL-STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(22), 1997, pp. 4142-4148
Citations number
45
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
22
Year of publication
1997
Pages
4142 - 4148
Database
ISI
SICI code
1089-5639(1997)101:22<4142:GSA2NR>2.0.ZU;2-6
Abstract
The geometries and second-order nonlinear optical properties of the fo ur conformers of donor-acceptor-substituted calix[4]arene molecules ar e 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 co mpared with electric-field-induced second-harmonic generation and hype r-Rayleigh scattering experimental data. We point out the presence of strong pi-pi cofacial interactions that shift the charge-transfer band s to shorter wavelengths; we rationalize the origin of the blue shift by studying the characteristics of a dimer.