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.
Primary Language | English |
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Subjects | Metrology, Applied and Industrial Physics, Chemical Engineering |
Journal Section | Research Articles |
Authors | |
Publication Date | December 1, 2018 |
Submission Date | May 14, 2018 |
Acceptance Date | September 24, 2018 |
Published in Issue | Year 2018 Volume: 22 Issue: 6 |
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