Dergiler / Sakarya University Journal of Science / 2018 / Cilt: 22 Sayı: 6

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

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

Emine BABUR ŞAŞ, Mustafa KURT

Sayfa
1886–1892
DOI
—

Abstract

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