Linear and Nonlinear Optical Properties of Ramified Hexaazatriphenylenes: Charge Transfer Contributions to the Octupolar Response

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• 作者：Mar铆a Moreno Oliva ; Rafael Ju谩rez ; Mar Ramos ; Jos茅 L. Segura ; Stijn van Cleuvenbergen ; Koen Clays ; Theodore Goodson ; III ; Juan T. L贸pez Navarrete ; Juan Casado
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：626-632
• 全文大小：409K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

Four new HAT derivatives with octupolar symmetry have been synthesized. Their linear and nonlinear optical, photophysical, and electrochemical properties have been rationalized in terms of donor鈥揳cceptor interactions. We get further insights in the relationship between experimental first hyperpolarizability and two-photon absorption cross section: the 未/尾 ratio is connected with the electron donor鈥揳cceptor strength between the HAT core and the peripheral groups but also with the ethylene/acetylene bridges. This structure鈥損roperty relationship can be used to design octupoles with more efficient nonlinear responses. A HAT derivative based on the fusion of three HAT cores and without any defined donor鈥揳cceptor pattern is studied in comparison with the charge transfer HAT versions. A complete study of the electronic structure of the five molecules in the context of the origin of the relevant optical properties is carried out combining several spectroscopic techniques and quantum chemistry.