AI Article Synopsis
- The study explores how changing specific substituents in squaraine-based molecules leads to a significant increase in their two-photon (TP) activity, enhancing the TP transition strength dramatically.
- Replacing a particular fused ring with ethylene or ethyne structures achieves enhancements in TP activity up to 10^13 au (or approximately 10^10 GM) in both gas phase and solvent conditions.
- This increase in TP activity is attributed to a major reduction in detuning energies, and the authors utilize damped response theory calculations to provide a new design approach for controlling these energies, validated against existing experimental data.
Article 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 10(13) au (∼10(10) 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.
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| http://dx.doi.org/10.1039/c3cp55485f | DOI Listing |
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