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https://hdl.handle.net/11499/56550
Title: | Investigation of structure-property relationships for triazine-based star-shaped monomers consisting of different carbazole units: A theoretical and experimental study | Authors: | Celik, E. Guzel, Merve Kart, S.O. Ak, M. Kart, H.H. |
Keywords: | Carbazole DFT Donor-acceptor Star-shaped monomers Triazine Electronic properties Monomers Polycyclic aromatic hydrocarbons Spectroscopic analysis Stars Advanced materials Carbazole Carbazole units Density-functional-theory Donor/acceptor Star-shaped Star-shaped monomer Structure-properties relationships Theoretical study Triazine Density functional theory |
Publisher: | Elsevier B.V. | Abstract: | Combined experimental and theoretical studies in the elucidation of the structure-property relationships of molecules are very guiding for advanced material designs. In this work, a comprehensive investigation of the structural, spectroscopic, and electronic properties of triazine-based star-shaped monomers composed of different carbazole constituents by theoretical and experimental methods has been presented. For this purpose, firstly, triazine-based star-shaped monomers consisting of different carbazole constituents in donor-acceptor configurations have been synthesized. The structural and spectroscopic characterizations of monomers obtained have been elucidated by means of 1H NMR, 13C NMR, FT-IR, FT-Raman, and UV–vis analysis. Theoretical calculations have been carried out by ab-initio methods based on Density Functional Theory (DFT) with the basis set of 6-31G(d,p). Additionally, electronic properties, molecular electrostatic potential (MEP) surface and vibrational modes have been calculated for the star-shaped monomers. It is seen that all the data obtained theoretically and experimentally are consistent with each other. © 2023 Elsevier B.V. | URI: | https://doi.org/10.1016/j.molstruc.2023.137198 https://hdl.handle.net/11499/56550 |
ISSN: | 0022-2860 |
Appears in Collections: | Fen Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection Spor Bilimleri Fakültesi Koleksiyonu WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection Ziraat Fakültesi Koleksiyonu |
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