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Nature of the Intense Second‐Order Nonlinear Optical Activity: DFT Studies on the Octupolarization of Sandwich‐Type Bis(phthalocyaninato) Yttrium Skeletons
Author(s) -
Qi Dongdong,
Jiang Jianzhuang
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500082
Subject(s) - hyperpolarizability , chemistry , yttrium , chromophore , phthalocyanine , density functional theory , molecular physics , raman scattering , computational chemistry , raman spectroscopy , nonlinear optical , rayleigh scattering , crystallography , molecule , nonlinear system , optics , photochemistry , physics , organic chemistry , quantum mechanics , polarizability , oxide
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°.