Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules
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ORIGINAL PAPER
Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules Masoomeh Mehrabpour 1 & Hamid Reza Shamlouei 1
&
Homayoon Bahrami 1
Received: 11 July 2020 / Accepted: 7 October 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this research, the BODIPY molecule was selected; and based on its structure, using a different number of BODIPY molecules connected to each other, novel oligomers with significant electrical and optical properties were designed. After structural optimization, the frequency analysis and cohesive energy calculations were done to ensure the oligomers’ stability. The electronic properties of the designed oligomers were studied; and it was shown that by increasing the numbers of BODIPY molecules in designed structures, their Eg was narrowed. Finally, it was shown that by increasing the numbers of BODIPY molecules in oligomers, a great improvement in optical properties such as increasing the number of absorption lines and intensity of them was observed. Among the designed oligomers, two di- and tri-BODIPY molecules have substantial optical properties with intense absorption lines in visible and near-infrared regions. Keywords BODIPY polymer . UV-Visible absorption, Eg . TDDFT . Cohesive energy PACs NO 31.15.ee . 71.35.Cc
Introduction Recently, wide usages in bio- and inorganic materials and similar arenas of the near-infrared (NIR) fluorescent dyes attract the scientist’s attention. These dyes essentially are compatible with living systems. High photo-stability, high absorption, and emission of light are the requirements for these dyes to ensure constant and luminous fluorescence images. Amid the wide range of famous fluorophore, the family of 4,4difluoro-4-bora-3a,4a-diaza-s-indacene, BODIPY, which is abbreviated as boron-dipyrromethene, has attracted the respect of chemists, biochemists, and physicists as a unique reagent [1, 2]. They have excellent stability and intense UV absorption followed by sharp fluorescence emission with high quantum yields. Besides, they have low sensitivity to the polarity and pH, and are reasonably stable in physiological conditions. The BODIPY has been used as a fluorescent indicator [3], probe for the fluorescence imaging of biomolecules in
living systems [4], dye in photodynamic therapy [5], fluorescent pH probes [6], photoinduced electron transfer [7], dye with NLO properties [8], and light-harvesting antenna [9].Various efforts were done to adjust and tune the optical properties of BODIPY. In almost all cases, the BODIPY was attached to another molecule such as attachments to silicon (IV) phthalocyanine [10], quinolone [11], Triarylamine [12], conjugated fluorene and carbazole motifs [13], and electronrich unit THDTAP [14]. The structure of typical BODIPY frame is illustrated in Fig. 1. Recently, a luminescent BODIPY-based polymer was synthesized to adsorb the CO2 from N2 and CO2 mixture [15]. Then, the BODIPY-based polymers as a new class of dyes
* Hamid Reza Shamlouei shamloue
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