Please use this identifier to cite or link to this item: 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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