Dergiler / Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2018 / Cilt: 22 - Sayı: 6

Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory

EMİNE BABUR ŞAŞ,MUSTAFA KURT

Sayfa
1886–1892
DOI
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Özet

The geometric structure of 3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated with DFT/B3LYP/6-311++G(d,p) level. The FT-IR and FT-Raman spectra were recorded for the title molecule. Theoretical wavenumber and Mulliken charges were also calculated by using the same method and compared theoretical wavenumber with experimental wavenumbers (FT-IR and FT-Raman) which have a good agreement. Furthermore, electronic structure properties of in the title molecule such as HOMO-LUMO and Molecular Electrostatic Potential (MEP) were investigated by TD-DFT method.