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Journal Articles ChemPhotoChem Year : 2022

In Silico Screening of Two‐Photon Absorption Properties of a Large Set of Bis‐Difluoroborate Dyes

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Abstract

Dedicated to Professor Szczepan Roszak on the occasion of his 70th birthday In this work we strive to unravel the relationships between the two-photon absorption (2PA) cross-sections and structural modifications in an extended panel (280 compounds) of large difluoroborate dyes. More specifically, we use theoretical tools based on Time-Dependent Density Functional Theory (TD-DFT), to predict the one and two-photon absorption properties of all compounds. The BF 2-carrying dyes usually posses a great interest for 2PA bioapplications as smartly designed BF 2derivatives show good photophysical properties and high quantum yields in aqueous medium. For practical applications, it is important to maximize their 2PA response as well as absorption wavelength. This is why we explore here various strategies for maximizing the 2PA cross-section: core modifications, multi-branching, variation of the nature and length of the π-conjugated linkers, addition of various donor and acceptor substituents. Our results suggest that large values of 2PA crosssection and redshifted absorption wavelength can be achieved for all studied cores by using the vinylene-type linkers and asymmetrical substitution with at least one strong peripheral donor group.
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Origin : Publication funded by an institution

Dates and versions

hal-03868117 , version 1 (06-12-2022)

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Attribution - NonCommercial - CC BY 4.0

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Cite

Iryna Knysh, Mohammed Bin Jassar, Borys Ośmiałowski, Robert Zaleśny, Denis Jacquemin. In Silico Screening of Two‐Photon Absorption Properties of a Large Set of Bis‐Difluoroborate Dyes. ChemPhotoChem, 2022, 6 (10), pp.e202200137. ⟨10.1002/cptc.202200137⟩. ⟨hal-03868117⟩
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