E. B. Sas, M. Kurt
Dec 1, 2018
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Journal
Sakarya University Journal of Science
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.