title: Nature of the Intense Second-Order Nonlinear Optical Activity: DFT Studies on the Octupolarization of Sandwich-Type Bis(phthalocyaninato) Yttrium Skeletons.
abstract: The periodic octupolar vibrational nature of the electron cloud in sandwich-type bis(phthalocyaninato) yttrium double-decker compounds has been revealed on the basis of coupled perturbed density functional theory. This in turn results in an intense hyper-Rayleigh scattering response and renders the double-decker skeletons excellent second-order hyperpolarizability with a maximum value as high as 5.55×10(6) au (≈10(5) ×10(-30) esu, theoretical prediction) achieved for the molecular conformation with a rotation angle between two phthalocyanine chromophores of approximately 70°.
authors.affiliation: Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, University of Science and Technology Beijing, Haidian, Beijing 100083 (China).
authors.forename: Dongdong
authors.initials: D
authors.lastname: Qi
authors.affiliation: Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, University of Science and Technology Beijing, Haidian, Beijing 100083 (China). jianzhuang@ustb.edu.cn.
authors.forename: Jianzhuang
authors.initials: J
authors.lastname: Jiang
keywords: density functional calculations; octupolar moment; phthalocyanines; sandwich complexes; yttrium