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Molecules 2016, 21(11), 1540; doi:10.3390/molecules21111540

Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures

Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
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Academic Editor: Mitsuo Kira
Received: 13 September 2016 / Revised: 18 October 2016 / Accepted: 9 November 2016 / Published: 15 November 2016
(This article belongs to the Special Issue Advances in Silicon Chemistry)
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Abstract

To explore the prospect of molecules involving silicon-silicon multiple bonds as nonlinear optical molecular systems, the relationship between the structure and the second hyperpolarizabilities γ of the oligomeric systems composed of carbon and silicon π-structures is investigated using the density functional theory method. It is found that these compounds indicate intramolecular charge transfer (ICT) from the silicon units to the carbon units together with nonzero diradical characters. The γ values of these compounds are shown to be 2–13 times as large as those of the carbon analogs. Although asymmetric carbon and silicon π-systems exhibit comparable enhancement to the corresponding symmetric systems, donor-π-donor structures exhibit remarkable enhancement of γ despite of their both-end short silicon π-chain moieties (donor units). Further analysis using the odd electron and γ densities clarifies that the intermediate diradical character also contributes to the enhancement of γ. These results predict that even short π-conjugated silicone moieties can cause remarkable enhancement of γ by introducing them into π-conjugated hydrocarbon structures. View Full-Text
Keywords: diradical; second hyperpolarizability; silicon-silicon double bond; density functional theory diradical; second hyperpolarizability; silicon-silicon double bond; density functional theory
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Matsui, H.; Nagami, T.; Takamuku, S.; Ito, S.; Kitagawa, Y.; Nakano, M. Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures. Molecules 2016, 21, 1540.

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