TDDFT Study of the Influence of C 20 Fullerene on Optical Properties of BODIPY and Two its Analogs: AlDIPY, GaDIPY
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TDDFT Study of the Influence of C20 Fullerene on Optical Properties of BODIPY and Two its Analogs: AlDIPY, GaDIPY Narges Ostadhosseini1 · Hamid Reza Shamlouei1 · Homayoon Bahrami1 Received: 26 March 2020 / Accepted: 28 April 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this research, it is tried to improve electrical, optical, and non-linear optical (NLO) properties of boron-dipyrromethene (BODIPY) as a very optically active molecule. The results showed that two analogs of BODIPY, i.e., the AlDIPY and GaDIPY, have electrical properties and optical activity comparable to those of BODIPY. Next, improvement of the electrical and optical properties of BODIPY, AlDIPY, and GaDIPY was investigated using the C20 fullerene, as an electronegative fragment, instead of two F atoms. The results showed considerable improvement in the electrical properties of these molecules. Compatible with high electronegativity of C20 fullerene, evident charge transfer (CT) from BODIPY, AlDIPY, and GaDIPY to C20 fullerene was seen. Promising results were observed when using the C20 to modify the optical properties of BODIPY, AlDIPY, and GaDIPY. In particular, the optical properties of BODIPY were enriched in the presence of C20. This molecule causes the creation of two absorption lines in visible region that did not exist before. The solvent influence on the optical activity of BODIPY-C20 showed that, in the visible region, the λmax line is affected by the polarity of the solvent and increasing solvent dielectric constant cause a blue shift in this region. Finally, the NLO properties were calculated for all mentioned molecules, which indicated remarkable improvement in the NLO properties in the presence of C 20 fullerene. The results of this research showed that the designed molecules are suitable for photosensitizer uses because of their NLO properties. Keywords BODIPY · AlDIPY and GaDIPY · UV–visible absorption · C20 fullerene · NLO
1 Introduction The near-infrared (NIR) fluorescent dyes have been the subject of intense interest because of their wide usage of applications in organic and inorganic materials. To ensure capturing constant and luminous fluorescence images, these dyes must be compatible with biosystems and have high photostability, high absorption, and high emission of light. Among the wide range of famous fluorophore, the family of boron-dipyrromethene (BODIPY), as a unique reagent, has received the attention of chemists, biochemists, and physicists [1, 2]. This compound has 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 to physiological conditions. The BODIPY has been used as a * Hamid Reza Shamlouei [email protected] 1
Physical Chemistry Group, Chemistry Department, Lorestan University, Khorram Abad, Iran
fluorescent indicator [3], probe for the fluorescence imaging of biomolecules in living systems [4], the dye in ph
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