A TD-DFT investigation of two-photon absorption of fluorene derivatives

文献信息

发布日期 2008-10-30

DOI 10.1039/B808965E

影响因子 3.676

作者

D. Simon

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摘要

We report time-dependent density functional theory (TD-DFT) calculations on the two-photon absorption (TPA) properties of fluorene and derivatives. The influence of donor and acceptor groups and of dimerisation is investigated. Firstly the choice of a DFT functional and of the basis set is performed by comparison of experimental and calculated excitation energies and two-photon cross sections. Then, the calculations display an enhancement of the cross section with acceptor groups or with a combination of one donor and one acceptor groups (push–pull), at some positions on the cycles. Moreover, the largest cross section is obtained for bifluorene. The replacement of carbon atoms by nitrogen atoms, giving heterocycles, is not efficient. In chloroform as solvent, the excitation energy decreases and the two-photon cross section increases, mainly with a polar molecule. Finally, a rationalization of the results is given based on the three-level model by analysis of the transition moments and of the molecular orbitals.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

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