Structural and electronic properties of a Benzoin monomer

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.

Keywords:

• Benzoin
• X-ray diffraction
• density functional theory
• HOMO-LUMO
• electronic properties

Acknowledgements

The authors are grateful to PAUBAP (Project No. 2012BSP004) and the X-ray laboratory of Dicle University Science and the Technology Application and Research Center, Diyarbakir, Turkey, for use of the X-ray diffractometer.

Additional information

Funding

Dicle Üniversitesi;Pamukkale Üniversitesi.