New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study

Special attention has been paid to understanding the structural effect on electronic structure and absorption spectra for an extensive series of functionalized aza-BODIPY molecules. We have employed the quadratic response theory as well as a sum-over-states approach involving few intermediate states...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-04, Vol.15 (13), p.4666-4676
Main Authors: Liu, Xiaoting, Zhang, Jilong, Li, Kai, Sun, Xiaobo, Wu, Zhijian, Ren, Aimin, Feng, Jikang
Format: Article
Language:English
Subjects:
Aza Compounds - chemistry
Boron Compounds - chemistry
Chemistry
Dyes
Exact sciences and technology
Fluorescent Dyes - chemistry
Foundations
General and physical chemistry
Infrared
Mathematical analysis
Molecular Structure
Nonlinearity
Optical properties
Photochemical Processes
Photons
Quantum Theory
Telecommunications
Wavelengths
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Summary:Special attention has been paid to understanding the structural effect on electronic structure and absorption spectra for an extensive series of functionalized aza-BODIPY molecules. We have employed the quadratic response theory as well as a sum-over-states approach involving few intermediate states to calculate the two-photon cross section (δmax). The results suggest that chemical modifications on the aza-BODIPY core and peripheral moieties using various substituents can finely tune their linear and nonlinear optical properties. Therefore, some new fluorophores absorbing in the near infrared region and featuring considerably high δmax at telecommunication wavelengths are proposed, which are excellent candidates for nonlinear transmission and fluorescent labeling materials. The investigation contributes a useful starting point for further design of more effective aza-BODIPY dyes and can be valuable as a foundation for future experimental research and development.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp44435j