Title

Electronic Properties Of A New Two-Photon Absorbing Fluorene Derivative: The Role Of Hartree-Fock Exchange In The Density Functional Theory Design Of Improved Nonlinear Chromophores

Abstract

One- and two-photon absorption (2PA) properties of a new fluorene derivative with diphenylamino and 2-(2′- hydroxyphenyl)benzothiazole substituents were investigated theoretically using the density functional theory approach with different types of functionals and experimentally by two-photon induced fluorescence methodology. The effect of the exchange-correlation functional choice on the description of 2PA properties of fluorenes was analyzed. The best agreement of the experimental and theoretical 2PA spectra was obtained with a custom modification of the hybrid M05 functional that included 35% of Hartree-Fock exchange. This functional is recommended for reliable prediction of nonlinear optical properties of conjugated molecules. A chemical modification of the studied compound is suggested to increase the 2PA cross section. © 2009 American Chemical Society.

Publication Date

12-8-2009

Publication Title

Journal of Physical Chemistry C

Volume

113

Issue

48

Number of Pages

20719-20724

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp906875b

Socpus ID

71049153640 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/71049153640

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