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

Year 2018, , 1886 - 1892, 01.12.2018

Emine Babur Şaş , Mustafa Kurt

https://doi.org/10.16984/saufenbilder.423358

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.

Keywords

3-fluoro-4-fomylphenylboronic acid, DFT, homo-lumo

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