Nature of the Intense Second-Order Nonlinear Optical Activity: DFT Studies on the Octupolarization of Sandwich-Type Bis(phthalocyaninato) Yttrium Skeletons
作者： Dongdong Qi , Jianzhuang Jiang
关键词: Hyperpolarizability 、 Atomic orbital 、 Phthalocyanine 、 Turn (biochemistry) 、 Density functional theory 、 Photochemistry 、 Crystallography 、 Chromophore 、 Yttrium 、 Scattering 、 Chemistry
摘要: The periodic octupolar vibrational nature of the electron cloud in sandwich-type bis(phthalocyaninato) yttrium double-decker compounds has been revealed on basis coupled perturbed density functional theory. This turn results an intense hyper-Rayleigh scattering response and renders skeletons excellent second-order hyperpolarizability with a maximum value as high 5.55×10(6) au (≈10(5) ×10(-30) esu, theoretical prediction) achieved for molecular conformation rotation angle between two phthalocyanine chromophores approximately 70°.
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