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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Brouyère et al. (1997) studied this question.
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