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https://hdl.handle.net/11499/30148
Title: | Structural and electronic properties of a Benzoin monomer | Authors: | Öztürk Kiraz, Aslı Çelik, Ö. Değirmenci, M. |
Keywords: | Benzoin density functional theory electronic properties HOMO-LUMO X-ray diffraction Electronic properties Ground state Monomers Single crystals X ray diffraction Hartree-Fock methods Homo-lumo Molecular electrostatic potentials Photovoltaic devices Single crystal x-ray diffraction Structural and electronic properties X-ray structure determinations Density functional theory |
Publisher: | Taylor and Francis Inc. | Abstract: | In the present work, we report structural and electronic properties of a benzoin monomer named as 2-oxo-1,2-diphenylethyl-2-bromopropanoate (C17H14BrO3). The previously synthesized compound is characterized by single crystal X-ray diffraction. The optimized molecular geometry (bond lengths, and bond angles), HOMO-LUMO analysis and molecular electrostatic potential (MEP) are calculated by density functional theory (DFT) and Hartree-Fock (HF) methods with 6-311G(d) basis set in the neutral ground state and using DFT methods for singly oxidized doublet, singly reduced doublet, and neutral triplet state for the benzoin compound. The X-ray structure determination of the compound is compatible with the geometric parameters calculated at B3LYP/6-311G(d). In the triplet state the HOMO-LUMO energy gap of 2.39 eV which indicates semi-conductor property is recommended for the photovoltaic devices. © 2019, © 2019 Taylor & Francis Group, LLC. | URI: | https://hdl.handle.net/11499/30148 https://doi.org/10.1080/10601325.2019.1591160 |
ISSN: | 1060-1325 |
Appears in Collections: | Fen-Edebiyat Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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