Journal
CHEMPHYSCHEM
Volume 16, Issue 9, Pages 1889-1897Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500082
Keywords
density functional calculations; octupolar moment; phthalocyanines; sandwich complexes; yttrium
Funding
- National Key Basic Research Program of China [2013CB933402, 2012CB224801]
- National Natural Science Foundation of China [21290174, 21301017]
- Beijing Municipal Commission of Education
- University of Science and Technology Beijing
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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 5.55x10(6) au (approximate to 10(5)x10(-30) esu, theoretical prediction) achieved for the molecular conformation with a rotation angle between two phthalocyanine chromophores of approximately 70 degrees.
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