Nonlinear Optical Properties of Flavylium Salts: A Quantum Chemical Study
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- 作者：Elena Bogdan ; La Rougier ; Laurent Ducasse ; Benot Champagne ; Frdric Castet
- 刊名：Journal of Physical Chemistry A
- 出版年：2010
- 出版时间：August 19, 2010
- 年：2010
- 卷：114
- 期：32
- 页码：8474-8479
- 全文大小：171K
- 年卷期：v.114,no.32(August 19, 2010)
- ISSN：1520-5215
文摘
Ab initio calculations have been carried out to unravel the relationships between the structure and the first hyperpolarizability in flavylium derivatives, with the aim to design efficient second-order nonlinear optical (NLO) switching compounds. Large contrasts of the first hyperpolarizability have been obtained along the pH-controlled and photoinduced transformations for specific combinations of chemical substituents in the 4′- and 7-positions, which demonstrates that these multistate systems should behave as highly efficient molecular NLO switches.