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Issue 17, 2014
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On the origin of the very strong two-photon activity of squaraine dyes – a standard/damped response theory study

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Abstract

In the present work, we report the mechanism of a very large increase in the two-photon (TP) activity of squaraine based molecules upon changing the substituents. The replacement of a specific fused ring by ethylene or ethyne moieties enhances the TP transition strength of these molecules up to the order of 1013 au (∼1010 GM), both in the gas phase as well as in dichloromethane solvent. Our calculations decisively establish that the reason for this large enhancement in the TP activity of the studied systems is the severe decrease in the corresponding detuning energies. We explain this fact using damped response theory calculations and provide a novel design strategy to control the detuning energy of such molecules. The results are benchmarked against the available experimental findings.

Graphical abstract: On the origin of the very strong two-photon activity of squaraine dyes – a standard/damped response theory study

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Publication details

The article was received on 28 Dec 2013, accepted on 07 Mar 2014 and first published on 07 Mar 2014


Article type: Paper
DOI: 10.1039/C3CP55485F
Citation: Phys. Chem. Chem. Phys., 2014,16, 8030-8035
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    On the origin of the very strong two-photon activity of squaraine dyes – a standard/damped response theory study

    Md. M. Alam, M. Chattopadhyaya, S. Chakrabarti and A. Rizzo, Phys. Chem. Chem. Phys., 2014, 16, 8030
    DOI: 10.1039/C3CP55485F

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