AI Article Synopsis
- The study explores two-photon absorption (2PA) processes in dipolar and quadrupolar systems containing two BF units, analyzing 13 molecular systems from previous research.
- The authors used linear and quadratic response theory calculations to derive 2PA parameters, employing the RI-CC2 method and a generalized few-state model for deeper insight.
- Results show that substituting electron-donating groups in the BF units leads to a significant red-shift in 2PA wavelengths and an increase in 2PA strength (up to 30-fold), making these systems promising for biological imaging applications.
Article Abstract
We present a theoretical study of a two-photon absorption (2PA) process in dipolar and quadrupolar systems containing two BF units. For this purpose, we considered 13 systems studied by Ponce-Vargas et al. [ 2017, 121, 10850-10858] and performed linear and quadratic response theory calculations based on the RI-CC2 method to obtain the 2PA parameters. Furthermore, using the recently developed generalized few-state model, we provided an in-depth view of the changes in 2PA properties in the molecules considered. Our results clearly indicate that suitable electron-donating group substitution to the core BF units results in a large red-shift of the two-photon absorption wavelength, thereby entering into the desired biological window. Furthermore, the corresponding 2PA strength also increases significantly (up to 30-fold). This makes the substituted systems a potential candidate for biological imaging.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8154621 | PMC |
| http://dx.doi.org/10.1021/acs.jpca.1c00756 | DOI Listing |
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