Kiraz, Asli OeztuerkCelik, OEmerDegirmenci, Mustafa2024-04-242024-04-2420191060-13251520-5738https://doi.org/10.1080/10601325.2019.1591160https://hdl.handle.net/11468/16898In 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.eninfo:eu-repo/semantics/closedAccessBenzoinX-Ray DiffractionDensity Functional TheoryHomo-LumoElectronic PropertiesArticle566597604WOS:0004634585000012-s2.0-8506330307310.1080/10601325.2019.1591160Q2Q3