Kimya Bilim Dalı Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/4839

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Citation - WoS: 5
Citation - Scopus: 6
A Theoretical Investigation: Effect of Structural Modifications on Molecular, Electronic, and Optical Properties of Phosphonate Substituted BODIPY Dyes
(Wiley-v C H verlag Gmbh, 2021) Tasgin, Dilek Isik; Sirin, Pinar Seyitdanlioglu; 169107
Phosphonates are important organophosphorus compounds which exhibit versatile properties in organic chemistry, medicinal chemistry, materials and biological applications. Phosphonate groups have appeared in a very few examples of BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) compounds that are important florescent dyes in these areas. The deficiency in the area motivated us to investigate how the phosphonate substituent(s) affect the structural, electronic, and optical properties of meso, alpha, or alpha, alpha '-substituted BODIPYs using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. We have identified the suitable method as HSEH1PBE functional in combination with the basis set 6-31+G** by comparing the theoretical results with the experimental studies. Structural, electronic and optical parameters of a series of designed phosphonate substituted 12 BODIPYs (1-4) have been investigated. The alpha, and alpha, alpha '-vinyl phosphonate substituted BODIPYs (3,4) compared to meso-substituted BODIPYs (1,2) have both lower HOMO/LUMO electronic energies [(-5.57)-(-6.19)/(-3.16)-(-3.91)] and lower electronic energy gaps (E-gap) (2.11-2.42). Electrostatic potential analysis was performed for all BODIPYs to characterize their electron distribution and TD-DFT analysis was used for the absorption spectral analysis. The presented theoretical approach can be a practical guide for experimental studies for the design of new BODIPY compounds with desired properties.
Citation - WoS: 0
Citation - Scopus: 0
Pyrrolizine-3-ones: Synthesis and evaluation of photophysical properties
(Taylor & Francis inc, 2024) Tasgin, Dilek Isik; Bayraktar, Irem; 169107
We describe a synthetic approach for pyrrolizine-3-one derivatives and their photophysical properties. These compounds are prepared by a series of reactions employing the substituted pyrroles in one-pot, two-step oxidation, and intramolecular cyclization processes. The photophysical properties of the synthesized compounds were studied by using UV-Vis and fluorescence spectroscopy in different solvents. Maximum absorbance peaks were observed around 306-416 nm and maximum fluorescence emission around 603-614 nm and 465-498 nm for pyrrolyl and N-methyl pyrrolyl substituents, respectively. The introduction of a pyrrolyl substituent had a significant impact on the Stokes shifts (192-206 nm) and quantum yield values ranged from 0.002 to 0.046.

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